For BMRB entry 19542: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.449 4.903 RESID 2 (K): HA 5.390 5.390 5.202 0.188 RESID 2 (K): CA 54.402 54.402 54.743 -0.341 RESID 2 (K): CB 29.734 29.734 33.276 -3.542 RESID 2 (K): H 8.381 8.381 8.290 0.091 RESID 3 (C): N 117.974 117.974 120.780 -2.806 RESID 3 (C): HA 4.959 4.959 4.526 0.433 RESID 3 (C): CA 51.272 51.272 58.262 -6.990 RESID 3 (C): CB 42.039 42.039 32.368 9.671 RESID 3 (C): H 8.394 8.394 8.918 -0.524 RESID 4 (F): N 120.016 120.016 121.057 -1.041 RESID 4 (F): HA 4.606 4.606 4.852 -0.246 RESID 4 (F): CB 39.719 39.719 36.811 2.908 RESID 4 (F): H 9.550 9.550 9.320 0.230 RESID 5 (Q): N 120.517 120.517 122.010 -1.493 RESID 5 (Q): HA 4.422 4.422 4.305 0.117 RESID 5 (Q): CA 56.003 56.003 57.793 -1.790 RESID 5 (Q): CB 32.594 32.594 29.498 3.096 RESID 5 (Q): H 9.406 9.406 7.904 1.502 RESID 6 (H): N 118.478 118.478 117.094 1.384 RESID 6 (H): HA 4.478 4.478 4.751 -0.273 RESID 6 (H): CA 56.627 56.627 55.580 1.047 RESID 6 (H): CB 27.976 27.976 30.384 -2.408 RESID 6 (H): H 8.827 8.827 7.414 1.413 RESID 7 (G): N 103.072 103.072 108.181 -5.109 RESID 7 (G): CA 45.924 45.924 45.513 0.411 RESID 7 (G): H 8.440 8.440 8.607 -0.167 RESID 8 (K): N 119.909 119.909 121.195 -1.286 RESID 8 (K): HA 4.828 4.828 4.634 0.194 RESID 8 (K): CB 35.493 35.493 33.838 1.655 RESID 8 (K): H 7.703 7.703 7.337 0.366 RESID 9 (V): N 122.232 122.232 123.687 -1.455 RESID 9 (V): HA 3.812 3.812 3.658 0.154 RESID 9 (V): CA 63.286 63.286 61.961 1.325 RESID 9 (V): CB 26.812 26.812 30.395 -3.583 RESID 9 (V): H 8.552 8.552 8.531 0.021 RESID 10 (V): N 123.963 123.963 125.370 -1.407 RESID 10 (V): HA 4.606 4.606 4.725 -0.119 RESID 10 (V): CA 60.392 60.392 59.294 1.098 RESID 10 (V): CB 34.782 34.782 35.033 -0.251 RESID 10 (V): H 8.920 8.920 8.562 0.358 RESID 11 (T): N 118.572 118.572 119.135 -0.563 RESID 11 (T): HA 4.443 4.443 4.444 -0.001 RESID 11 (T): CA 62.719 62.719 63.181 -0.462 RESID 11 (T): CB 68.689 68.689 68.622 0.067 RESID 11 (T): H 8.517 8.517 8.194 0.323 RESID 12 (C): N 126.835 126.835 127.027 -0.192 RESID 12 (C): HA 4.671 4.671 4.373 0.298 RESID 12 (C): CA 53.036 53.036 59.011 -5.976 RESID 12 (C): CB 38.892 38.892 27.579 11.312 RESID 12 (C): H 8.970 8.970 8.401 0.569 RESID 13 (H): N 121.091 121.091 122.239 -1.148 RESID 13 (H): HA 4.649 4.649 4.506 0.143 RESID 13 (H): CB 29.498 29.498 31.931 -2.433 RESID 13 (H): H 9.015 9.015 8.732 0.283 RESID 14 (R): N 120.872 120.872 121.864 -0.992 RESID 14 (R): HA 4.043 4.043 4.011 0.032 RESID 14 (R): CA 58.962 58.962 58.179 0.783 RESID 14 (R): CB 30.014 30.014 29.697 0.317 RESID 14 (R): H 8.689 8.689 8.117 0.572 RESID 15 (D): N 121.233 121.233 118.838 2.395 RESID 15 (D): HA 4.503 4.503 4.687 -0.184 RESID 15 (D): CA 54.306 54.306 56.136 -1.830 RESID 15 (D): CB 39.107 39.107 41.468 -2.361 RESID 15 (D): H 8.907 8.907 7.820 1.087 RESID 16 (M): N 119.073 119.073 118.791 0.282 RESID 16 (M): HA 4.415 4.415 4.574 -0.159 RESID 16 (M): CA 55.995 55.995 55.946 0.049 RESID 16 (M): CB 32.662 32.662 32.351 0.311 RESID 16 (M): H 7.811 7.811 7.720 0.091 RESID 17 (K): N 120.187 120.187 122.056 -1.869 RESID 17 (K): HA 4.267 4.267 4.160 0.107 RESID 17 (K): CA 55.889 55.889 57.291 -1.402 RESID 17 (K): CB 34.106 34.106 33.334 0.772 RESID 17 (K): H 7.763 7.763 8.200 -0.437 RESID 18 (F): N 115.631 115.631 116.996 -1.365 RESID 18 (F): HA 5.113 5.113 5.089 0.024 RESID 18 (F): CA 56.971 56.971 56.491 0.480 RESID 18 (F): CB 43.018 43.018 43.172 -0.154 RESID 18 (F): H 8.252 8.252 8.127 0.125 RESID 19 (C): N 115.508 115.508 119.835 -4.327 RESID 19 (C): HA 6.002 6.002 5.213 0.789 RESID 19 (C): CA 52.258 52.258 57.867 -5.609 RESID 19 (C): CB 38.627 38.627 28.515 10.112 RESID 19 (C): H 9.343 9.343 9.496 -0.153 RESID 20 (Y): N 128.934 128.934 118.623 10.311 RESID 20 (Y): HA 6.207 6.207 5.717 0.490 RESID 20 (Y): CA 55.701 55.701 54.982 0.719 RESID 20 (Y): CB 43.184 43.184 41.158 2.026 RESID 20 (Y): H 8.871 8.871 9.148 -0.277 RESID 21 (H): N 122.079 122.079 124.413 -2.334 RESID 21 (H): HA 5.283 5.283 5.104 0.179 RESID 21 (H): CA 54.713 54.713 54.267 0.446 RESID 21 (H): CB 31.719 31.719 31.620 0.099 RESID 21 (H): H 8.797 8.797 9.259 -0.462 RESID 22 (N): N 128.444 128.444 127.683 0.761 RESID 22 (N): HA 5.846 5.846 5.222 0.624 RESID 22 (N): CA 52.512 52.512 51.660 0.852 RESID 22 (N): CB 40.821 40.821 41.332 -0.511 RESID 22 (N): H 9.823 9.823 8.949 0.874 RESID 23 (T): N 116.691 116.691 115.480 1.211 RESID 23 (T): HA 4.604 4.604 4.148 0.456 RESID 23 (T): CA 57.003 57.003 62.819 -5.816 RESID 23 (T): CB 69.344 69.344 69.363 -0.019 RESID 23 (T): H 8.561 8.561 8.634 -0.073 RESID 24 (G): N 110.763 110.763 112.105 -1.342 RESID 24 (G): CA 44.993 44.993 45.082 -0.089 RESID 24 (G): H 8.608 8.608 8.582 0.026 RESID 25 (M): N 120.520 120.520 121.442 -0.922 RESID 25 (M): HA 4.818 4.818 4.777 0.041 RESID 25 (M): CA 53.892 53.892 51.568 2.325 RESID 25 (M): CB 32.399 32.399 32.788 -0.390 RESID 25 (M): H 8.418 8.418 8.273 0.145 RESID 26 (P): HA 4.377 4.377 4.390 -0.013 RESID 26 (P): CA 63.841 63.841 63.263 0.578 RESID 26 (P): CB 31.750 31.750 30.500 1.250 RESID 27 (F): N 118.056 118.056 123.480 -5.424 RESID 27 (F): HA 4.625 4.625 4.751 -0.126 RESID 27 (F): CA 57.332 57.332 56.749 0.583 RESID 27 (F): CB 39.701 39.701 42.819 -3.118 RESID 27 (F): H 7.988 7.988 7.877 0.111 RESID 28 (R): N 121.294 121.294 122.775 -1.481 RESID 28 (R): HA 4.059 4.059 4.542 -0.483 RESID 28 (R): CA 57.142 57.142 56.091 1.051 RESID 28 (R): CB 29.711 29.711 30.933 -1.222 RESID 28 (R): H 8.333 8.333 8.800 -0.467 RESID 29 (N): N 116.243 116.243 117.014 -0.771 RESID 29 (N): HA 4.596 4.596 4.435 0.161 RESID 29 (N): CA 53.795 53.795 53.912 -0.117 RESID 29 (N): CB 38.239 38.239 38.285 -0.046 RESID 29 (N): H 8.356 8.356 8.809 -0.453 RESID 30 (L): N 121.660 121.660 121.110 0.550 RESID 30 (L): HA 4.445 4.445 4.575 -0.130 RESID 30 (L): CA 55.203 55.203 54.666 0.537 RESID 30 (L): CB 42.982 42.982 42.842 0.140 RESID 30 (L): H 8.028 8.028 7.810 0.218 RESID 31 (K): N 120.928 120.928 128.652 -7.724 RESID 31 (K): HA 4.378 4.378 4.551 -0.173 RESID 31 (K): CA 56.271 56.271 55.665 0.606 RESID 31 (K): CB 32.230 32.230 31.623 0.607 RESID 31 (K): H 8.306 8.306 8.601 -0.295 RESID 32 (L): N 122.843 122.843 124.881 -2.038 RESID 32 (L): HA 4.446 4.446 4.593 -0.147 RESID 32 (L): CA 54.484 54.484 54.048 0.436 RESID 32 (L): CB 43.404 43.404 43.883 -0.479 RESID 32 (L): H 8.027 8.027 8.260 -0.233 RESID 33 (I): N 123.311 123.311 123.191 0.120 RESID 33 (I): HA 4.383 4.383 4.374 0.009 RESID 33 (I): CA 60.595 60.595 60.209 0.386 RESID 33 (I): CB 38.303 38.303 38.421 -0.118 RESID 33 (I): H 8.327 8.327 8.506 -0.179 RESID 34 (L): N 128.669 128.669 129.596 -0.927 RESID 34 (L): HA 4.794 4.794 4.782 0.012 RESID 34 (L): CB 42.873 42.873 41.506 1.367 RESID 34 (L): H 8.880 8.880 9.007 -0.127 RESID 35 (Q): N 121.600 121.600 120.503 1.097 RESID 35 (Q): HA 4.588 4.588 5.314 -0.726 RESID 35 (Q): CA 61.390 61.390 54.487 6.903 RESID 35 (Q): CB 33.866 33.866 31.999 1.867 RESID 35 (Q): H 8.210 8.210 8.088 0.122 RESID 36 (G): N 106.726 106.726 109.658 -2.932 RESID 36 (G): CA 45.878 45.878 43.512 2.366 RESID 36 (G): H 6.121 6.121 7.137 -1.016 RESID 37 (C): N 124.584 124.584 118.180 6.404 RESID 37 (C): HA 5.874 5.874 5.196 0.678 RESID 37 (C): CA 55.955 55.955 58.226 -2.271 RESID 37 (C): CB 48.202 48.202 30.937 17.265 RESID 37 (C): H 8.505 8.505 8.639 -0.134 RESID 38 (S): N 115.036 115.036 117.419 -2.383 RESID 38 (S): HA 4.980 4.980 5.031 -0.051 RESID 38 (S): CA 58.792 58.792 56.711 2.081 RESID 38 (S): CB 65.971 65.971 66.004 -0.033 RESID 38 (S): H 9.749 9.749 9.345 0.404 RESID 39 (S): N 117.276 117.276 120.453 -3.177 RESID 39 (S): HA 4.827 4.827 4.937 -0.110 RESID 39 (S): CA 60.040 60.040 59.553 0.487 RESID 39 (S): CB 63.784 63.784 63.807 -0.023 RESID 39 (S): H 9.161 9.161 8.998 0.163 RESID 40 (S): N 115.041 115.041 116.486 -1.445 RESID 40 (S): HA 4.660 4.660 4.701 -0.041 RESID 40 (S): CA 55.868 55.868 56.896 -1.028 RESID 40 (S): CB 64.868 64.868 63.596 1.272 RESID 40 (S): H 7.911 7.911 7.629 0.282 RESID 41 (C): N 124.146 124.146 122.996 1.150 RESID 41 (C): HA 4.309 4.309 4.441 -0.133 RESID 41 (C): CA 57.567 57.567 58.296 -0.729 RESID 41 (C): CB 40.000 40.000 28.285 11.715 RESID 41 (C): H 8.067 8.067 8.175 -0.108 RESID 42 (S): N 118.590 118.590 118.355 0.235 RESID 42 (S): HA 4.611 4.611 4.437 0.174 RESID 42 (S): CA 59.020 59.020 56.940 2.080 RESID 42 (S): CB 64.112 64.112 63.883 0.229 RESID 42 (S): H 8.491 8.491 8.423 0.068 RESID 43 (E): N 118.830 118.830 128.972 -10.142 RESID 43 (E): HA 4.649 4.649 4.157 0.492 RESID 43 (E): CA 56.856 56.856 57.118 -0.262 RESID 43 (E): CB 29.206 29.206 29.258 -0.052 RESID 43 (E): H 8.861 8.861 8.765 0.096 RESID 44 (T): N 117.954 117.954 116.950 1.004 RESID 44 (T): HA 4.619 4.619 4.715 -0.096 RESID 44 (T): CB 72.341 72.341 71.164 1.177 RESID 44 (T): H 9.030 9.030 8.762 0.268 RESID 45 (E): N 127.100 127.100 119.675 7.425 RESID 45 (E): HA 4.094 4.094 4.358 -0.264 RESID 45 (E): CA 58.934 58.934 56.901 2.034 RESID 45 (E): CB 27.009 27.009 29.675 -2.666 RESID 45 (E): H 8.837 8.837 8.607 0.230 RESID 46 (N): HA 4.902 4.902 4.531 0.371 RESID 46 (N): CA 53.244 53.244 54.589 -1.345 RESID 46 (N): CB 40.053 40.053 39.208 0.846 RESID 46 (N): H 8.018 8.018 8.067 -0.049 RESID 47 (N): N 120.765 120.765 118.543 2.222 RESID 47 (N): HA 5.362 5.362 5.347 0.015 RESID 47 (N): CA 53.979 53.979 52.374 1.605 RESID 47 (N): CB 41.749 41.749 40.896 0.853 RESID 47 (N): H 7.835 7.835 8.273 -0.438 RESID 48 (K): N 123.576 123.576 125.960 -2.384 RESID 48 (K): HA 4.842 4.842 4.903 -0.061 RESID 48 (K): CB 34.398 34.398 34.908 -0.510 RESID 48 (K): H 8.548 8.548 8.984 -0.436 RESID 49 (C): N 116.141 116.141 119.818 -3.677 RESID 49 (C): HA 5.553 5.553 5.560 -0.007 RESID 49 (C): CA 53.386 53.386 57.940 -4.554 RESID 49 (C): CB 44.935 44.935 27.649 17.286 RESID 49 (C): H 8.873 8.873 8.708 0.165 RESID 50 (C): N 118.484 118.484 123.616 -5.132 RESID 50 (C): HA 5.265 5.265 4.986 0.279 RESID 50 (C): CA 55.983 55.983 57.218 -1.235 RESID 50 (C): CB 46.111 46.111 30.173 15.938 RESID 50 (C): H 9.389 9.389 9.433 -0.044 RESID 51 (S): N 115.213 115.213 116.030 -0.817 RESID 51 (S): HA 5.016 5.016 4.807 0.209 RESID 51 (S): CA 58.118 58.118 58.141 -0.023 RESID 51 (S): CB 64.457 64.457 63.456 1.001 RESID 51 (S): H 9.290 9.290 8.617 0.673 RESID 52 (T): N 112.156 112.156 118.234 -6.078 RESID 52 (T): HA 4.692 4.692 4.449 0.243 RESID 52 (T): CA 59.835 59.835 61.371 -1.536 RESID 52 (T): CB 71.872 71.872 71.485 0.387 RESID 52 (T): H 7.624 7.624 7.399 0.225 RESID 53 (D): N 119.869 119.869 121.755 -1.886 RESID 53 (D): HA 4.970 4.970 4.423 0.547 RESID 53 (D): CA 55.485 55.485 55.019 0.466 RESID 53 (D): CB 40.722 40.722 41.019 -0.297 RESID 53 (D): H 8.410 8.410 8.606 -0.196 RESID 54 (R): N 111.677 111.677 117.206 -5.529 RESID 54 (R): HA 3.185 3.185 3.626 -0.441 RESID 54 (R): CA 57.962 57.962 57.608 0.354 RESID 54 (R): CB 28.429 28.429 27.447 0.982 RESID 54 (R): H 9.306 9.306 8.903 0.403 RESID 55 (C): HA 4.561 4.561 4.389 0.172 RESID 55 (C): CA 57.814 57.814 59.794 -1.980 RESID 55 (C): CB 46.236 46.236 27.540 18.696 RESID 55 (C): H 7.995 7.995 7.834 0.161 RESID 56 (N): N 121.881 121.881 119.607 2.274 RESID 56 (N): HA 4.810 4.810 4.618 0.192 RESID 56 (N): CA 52.366 52.366 52.678 -0.312 RESID 56 (N): CB 37.837 37.837 36.355 1.482 RESID 56 (N): H 8.755 8.755 8.652 0.103 N HA C CA CB H RESID 3 (C): -2.806 0.433 ----- -6.990 9.671 -0.524 RESID 4 (F): -1.041 -0.246 ----- ----- 2.908 0.230 RESID 5 (Q): -1.493 0.117 ----- -1.790 3.096 1.502 RESID 6 (H): 1.384 -0.273 ----- 1.047 -2.408 1.413 RESID 7 (G): -5.109 ----- ----- 0.411 ----- -0.167 RESID 8 (K): -1.286 0.194 ----- ----- 1.655 0.366 RESID 9 (V): -1.455 0.154 ----- 1.325 -3.583 0.021 RESID 10 (V): -1.407 -0.119 ----- 1.098 -0.251 0.358 RESID 11 (T): -0.563 -0.001 ----- -0.462 0.067 0.323 RESID 12 (C): -0.192 0.298 ----- -5.976 11.312 0.569 RESID 13 (H): -1.148 0.143 ----- ----- -2.433 0.283 RESID 14 (R): -0.992 0.032 ----- 0.783 0.317 0.572 RESID 15 (D): 2.395 -0.184 ----- -1.830 -2.361 1.087 RESID 16 (M): 0.282 -0.159 ----- 0.049 0.311 0.091 RESID 17 (K): -1.869 0.107 ----- -1.402 0.772 -0.437 RESID 18 (F): -1.365 0.024 ----- 0.480 -0.154 0.125 RESID 19 (C): -4.327 0.789 ----- -5.609 10.112 -0.153 RESID 20 (Y): 10.311 0.490 ----- 0.719 2.026 -0.277 RESID 21 (H): -2.334 0.179 ----- 0.446 0.099 -0.462 RESID 22 (N): 0.761 0.624 ----- 0.852 -0.511 0.874 RESID 23 (T): 1.211 0.456 ----- -5.816 -0.019 -0.073 RESID 24 (G): -1.342 ----- ----- -0.089 ----- 0.026 RESID 25 (M): -0.922 0.041 ----- 2.325 -0.390 0.145 RESID 26 (P): ----- -0.013 ----- 0.578 1.250 ----- RESID 27 (F): -5.424 -0.126 ----- 0.583 -3.118 0.111 RESID 28 (R): -1.481 -0.483 ----- 1.051 -1.222 -0.467 RESID 29 (N): -0.771 0.161 ----- -0.117 -0.046 -0.453 RESID 30 (L): 0.550 -0.130 ----- 0.537 0.140 0.218 RESID 31 (K): -7.724 -0.173 ----- 0.606 0.607 -0.295 RESID 32 (L): -2.038 -0.147 ----- 0.436 -0.479 -0.233 RESID 33 (I): 0.120 0.009 ----- 0.386 -0.118 -0.179 RESID 34 (L): -0.927 0.012 ----- ----- 1.367 -0.127 RESID 35 (Q): 1.097 -0.726 ----- 6.903 1.867 0.122 RESID 36 (G): -2.932 ----- ----- 2.366 ----- -1.016 RESID 37 (C): 6.404 0.678 ----- -2.271 17.265 -0.134 RESID 38 (S): -2.383 -0.051 ----- 2.081 -0.033 0.404 RESID 39 (S): -3.177 -0.110 ----- 0.487 -0.023 0.163 RESID 40 (S): -1.445 -0.041 ----- -1.028 1.272 0.282 RESID 41 (C): 1.150 -0.133 ----- -0.729 11.715 -0.108 RESID 42 (S): 0.235 0.174 ----- 2.080 0.229 0.068 RESID 43 (E): -10.142 0.492 ----- -0.262 -0.052 0.096 RESID 44 (T): 1.004 -0.096 ----- ----- 1.177 0.268 RESID 45 (E): 7.425 -0.264 ----- 2.034 -2.666 0.230 RESID 46 (N): ----- 0.371 ----- -1.345 0.846 -0.049 RESID 47 (N): 2.222 0.015 ----- 1.605 0.853 -0.438 RESID 48 (K): -2.384 -0.061 ----- ----- -0.510 -0.436 RESID 49 (C): -3.677 -0.007 ----- -4.554 17.286 0.165 RESID 50 (C): -5.132 0.279 ----- -1.235 15.938 -0.044 RESID 51 (S): -0.817 0.209 ----- -0.023 1.001 0.673 RESID 52 (T): -6.078 0.243 ----- -1.536 0.387 0.225 RESID 53 (D): -1.886 0.547 ----- 0.466 -0.297 -0.196 RESID 54 (R): -5.529 -0.441 ----- 0.354 0.982 0.403 RESID 55 (C): ----- 0.172 ----- -1.980 18.696 0.161 RESID 56 (N): 2.274 0.192 ----- -0.312 1.482 0.103 DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 52 Average Difference: 0.959 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 58 Average Difference: -0.084 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.390 ppm Count: 49 Average Difference: 0.278 +/- 2.398 ppm DATA CS_STAT_INFO CB RMS: 5.827 ppm Count: 52 Average Difference: -2.163 +/- 5.463 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 54 Average Difference: -0.102 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 120.883 5.469 RESID 2 (K): HA 5.390 5.390 5.172 0.218 RESID 2 (K): CA 54.402 54.402 54.800 -0.398 RESID 2 (K): CB 29.734 29.734 33.515 -3.781 RESID 2 (K): H 8.381 8.381 8.316 0.065 RESID 3 (C): N 117.974 117.974 120.397 -2.423 RESID 3 (C): HA 4.959 4.959 4.734 0.225 RESID 3 (C): CA 51.272 51.272 57.609 -6.337 RESID 3 (C): CB 42.039 42.039 31.738 10.301 RESID 3 (C): H 8.394 8.394 8.903 -0.509 RESID 4 (F): N 120.016 120.016 120.911 -0.895 RESID 4 (F): HA 4.606 4.606 4.941 -0.335 RESID 4 (F): CB 39.719 39.719 37.139 2.580 RESID 4 (F): H 9.550 9.550 9.397 0.153 RESID 5 (Q): N 120.517 120.517 124.299 -3.782 RESID 5 (Q): HA 4.422 4.422 4.375 0.047 RESID 5 (Q): CA 56.003 56.003 57.805 -1.802 RESID 5 (Q): CB 32.594 32.594 29.562 3.032 RESID 5 (Q): H 9.406 9.406 8.061 1.345 RESID 6 (H): N 118.478 118.478 116.579 1.899 RESID 6 (H): HA 4.478 4.478 4.637 -0.159 RESID 6 (H): CA 56.627 56.627 55.839 0.788 RESID 6 (H): CB 27.976 27.976 30.517 -2.541 RESID 6 (H): H 8.827 8.827 7.793 1.034 RESID 7 (G): N 103.072 103.072 107.844 -4.772 RESID 7 (G): CA 45.924 45.924 45.349 0.575 RESID 7 (G): H 8.440 8.440 8.571 -0.131 RESID 8 (K): N 119.909 119.909 120.946 -1.037 RESID 8 (K): HA 4.828 4.828 4.822 0.006 RESID 8 (K): CB 35.493 35.493 34.068 1.425 RESID 8 (K): H 7.703 7.703 7.957 -0.254 RESID 9 (V): N 122.232 122.232 125.186 -2.954 RESID 9 (V): HA 3.812 3.812 3.915 -0.103 RESID 9 (V): CA 63.286 63.286 61.902 1.384 RESID 9 (V): CB 26.812 26.812 31.435 -4.623 RESID 9 (V): H 8.552 8.552 8.578 -0.026 RESID 10 (V): N 123.963 123.963 125.219 -1.256 RESID 10 (V): HA 4.606 4.606 4.632 -0.026 RESID 10 (V): CA 60.392 60.392 59.403 0.989 RESID 10 (V): CB 34.782 34.782 35.314 -0.532 RESID 10 (V): H 8.920 8.920 8.780 0.140 RESID 11 (T): N 118.572 118.572 118.845 -0.273 RESID 11 (T): HA 4.443 4.443 4.190 0.253 RESID 11 (T): CA 62.719 62.719 63.961 -1.242 RESID 11 (T): CB 68.689 68.689 68.538 0.151 RESID 11 (T): H 8.517 8.517 8.188 0.329 RESID 12 (C): N 126.835 126.835 126.325 0.510 RESID 12 (C): HA 4.671 4.671 4.517 0.154 RESID 12 (C): CA 53.036 53.036 58.346 -5.310 RESID 12 (C): CB 38.892 38.892 28.089 10.803 RESID 12 (C): H 8.970 8.970 8.444 0.526 RESID 13 (H): N 121.091 121.091 121.556 -0.465 RESID 13 (H): HA 4.649 4.649 4.535 0.114 RESID 13 (H): CB 29.498 29.498 31.468 -1.970 RESID 13 (H): H 9.015 9.015 8.537 0.478 RESID 14 (R): N 120.872 120.872 122.229 -1.357 RESID 14 (R): HA 4.043 4.043 4.051 -0.008 RESID 14 (R): CA 58.962 58.962 58.077 0.886 RESID 14 (R): CB 30.014 30.014 29.550 0.464 RESID 14 (R): H 8.689 8.689 8.180 0.509 RESID 15 (D): N 121.233 121.233 118.963 2.270 RESID 15 (D): HA 4.503 4.503 4.679 -0.176 RESID 15 (D): CA 54.306 54.306 55.825 -1.519 RESID 15 (D): CB 39.107 39.107 41.631 -2.524 RESID 15 (D): H 8.907 8.907 7.767 1.140 RESID 16 (M): N 119.073 119.073 119.181 -0.108 RESID 16 (M): HA 4.415 4.415 4.593 -0.178 RESID 16 (M): CA 55.995 55.995 54.897 1.098 RESID 16 (M): CB 32.662 32.662 31.293 1.369 RESID 16 (M): H 7.811 7.811 7.833 -0.022 RESID 17 (K): N 120.187 120.187 123.641 -3.454 RESID 17 (K): HA 4.267 4.267 4.212 0.055 RESID 17 (K): CA 55.889 55.889 56.753 -0.864 RESID 17 (K): CB 34.106 34.106 33.965 0.141 RESID 17 (K): H 7.763 7.763 8.206 -0.443 RESID 18 (F): N 115.631 115.631 116.656 -1.025 RESID 18 (F): HA 5.113 5.113 5.228 -0.115 RESID 18 (F): CA 56.971 56.971 56.257 0.714 RESID 18 (F): CB 43.018 43.018 43.115 -0.097 RESID 18 (F): H 8.252 8.252 8.329 -0.077 RESID 19 (C): N 115.508 115.508 120.196 -4.688 RESID 19 (C): HA 6.002 6.002 5.301 0.702 RESID 19 (C): CA 52.258 52.258 57.846 -5.588 RESID 19 (C): CB 38.627 38.627 27.576 11.052 RESID 19 (C): H 9.343 9.343 9.407 -0.064 RESID 20 (Y): N 128.934 128.934 119.026 9.908 RESID 20 (Y): HA 6.207 6.207 5.566 0.641 RESID 20 (Y): CA 55.701 55.701 55.139 0.562 RESID 20 (Y): CB 43.184 43.184 40.900 2.284 RESID 20 (Y): H 8.871 8.871 9.206 -0.335 RESID 21 (H): N 122.079 122.079 122.676 -0.597 RESID 21 (H): HA 5.283 5.283 4.912 0.371 RESID 21 (H): CA 54.713 54.713 54.589 0.124 RESID 21 (H): CB 31.719 31.719 32.723 -1.004 RESID 21 (H): H 8.797 8.797 9.281 -0.484 RESID 22 (N): N 128.444 128.444 126.895 1.549 RESID 22 (N): HA 5.846 5.846 5.194 0.652 RESID 22 (N): CA 52.512 52.512 51.714 0.798 RESID 22 (N): CB 40.821 40.821 41.143 -0.322 RESID 22 (N): H 9.823 9.823 8.744 1.079 RESID 23 (T): N 116.691 116.691 119.756 -3.065 RESID 23 (T): HA 4.604 4.604 4.455 0.149 RESID 23 (T): CA 57.003 57.003 61.052 -4.049 RESID 23 (T): CB 69.344 69.344 67.704 1.640 RESID 23 (T): H 8.561 8.561 8.578 -0.017 RESID 24 (G): N 110.763 110.763 112.541 -1.778 RESID 24 (G): CA 44.993 44.993 44.537 0.456 RESID 24 (G): H 8.608 8.608 7.697 0.911 RESID 25 (M): N 120.520 120.520 122.713 -2.193 RESID 25 (M): HA 4.818 4.818 4.258 0.560 RESID 25 (M): CA 53.892 53.892 53.072 0.820 RESID 25 (M): CB 32.399 32.399 31.578 0.821 RESID 25 (M): H 8.418 8.418 8.440 -0.022 RESID 26 (P): HA 4.377 4.377 4.417 -0.040 RESID 26 (P): CA 63.841 63.841 62.912 0.929 RESID 26 (P): CB 31.750 31.750 31.331 0.419 RESID 27 (F): N 118.056 118.056 124.782 -6.726 RESID 27 (F): HA 4.625 4.625 4.697 -0.072 RESID 27 (F): CA 57.332 57.332 56.400 0.932 RESID 27 (F): CB 39.701 39.701 41.546 -1.845 RESID 27 (F): H 7.988 7.988 8.073 -0.085 RESID 28 (R): N 121.294 121.294 124.186 -2.892 RESID 28 (R): HA 4.059 4.059 4.168 -0.109 RESID 28 (R): CA 57.142 57.142 56.975 0.167 RESID 28 (R): CB 29.711 29.711 28.831 0.880 RESID 28 (R): H 8.333 8.333 9.029 -0.696 RESID 29 (N): N 116.243 116.243 117.487 -1.244 RESID 29 (N): HA 4.596 4.596 4.350 0.246 RESID 29 (N): CA 53.795 53.795 54.358 -0.563 RESID 29 (N): CB 38.239 38.239 37.872 0.367 RESID 29 (N): H 8.356 8.356 8.961 -0.605 RESID 30 (L): N 121.660 121.660 119.940 1.720 RESID 30 (L): HA 4.445 4.445 4.629 -0.184 RESID 30 (L): CA 55.203 55.203 54.765 0.438 RESID 30 (L): CB 42.982 42.982 43.489 -0.507 RESID 30 (L): H 8.028 8.028 7.859 0.169 RESID 31 (K): N 120.928 120.928 126.640 -5.712 RESID 31 (K): HA 4.378 4.378 4.487 -0.109 RESID 31 (K): CA 56.271 56.271 54.676 1.595 RESID 31 (K): CB 32.230 32.230 32.133 0.097 RESID 31 (K): H 8.306 8.306 8.281 0.025 RESID 32 (L): N 122.843 122.843 129.122 -6.279 RESID 32 (L): HA 4.446 4.446 4.503 -0.057 RESID 32 (L): CA 54.484 54.484 55.085 -0.601 RESID 32 (L): CB 43.404 43.404 42.688 0.716 RESID 32 (L): H 8.027 8.027 8.703 -0.676 RESID 33 (I): N 123.311 123.311 127.353 -4.042 RESID 33 (I): HA 4.383 4.383 4.364 0.019 RESID 33 (I): CA 60.595 60.595 59.429 1.166 RESID 33 (I): CB 38.303 38.303 38.447 -0.144 RESID 33 (I): H 8.327 8.327 7.858 0.469 RESID 34 (L): N 128.669 128.669 126.139 2.530 RESID 34 (L): HA 4.794 4.794 4.366 0.428 RESID 34 (L): CB 42.873 42.873 42.886 -0.013 RESID 34 (L): H 8.880 8.880 8.518 0.362 RESID 35 (Q): N 121.600 121.600 115.736 5.864 RESID 35 (Q): HA 4.588 4.588 4.078 0.510 RESID 35 (Q): CA 61.390 61.390 56.281 5.109 RESID 35 (Q): CB 33.866 33.866 26.944 6.922 RESID 35 (Q): H 8.210 8.210 8.016 0.194 RESID 36 (G): N 106.726 106.726 106.310 0.416 RESID 36 (G): CA 45.878 45.878 43.661 2.217 RESID 36 (G): H 6.121 6.121 6.765 -0.644 RESID 37 (C): N 124.584 124.584 118.241 6.343 RESID 37 (C): HA 5.874 5.874 5.421 0.453 RESID 37 (C): CA 55.955 55.955 57.443 -1.488 RESID 37 (C): CB 48.202 48.202 29.242 18.959 RESID 37 (C): H 8.505 8.505 8.602 -0.097 RESID 38 (S): N 115.036 115.036 117.256 -2.220 RESID 38 (S): HA 4.980 4.980 5.007 -0.027 RESID 38 (S): CA 58.792 58.792 56.498 2.294 RESID 38 (S): CB 65.971 65.971 65.120 0.851 RESID 38 (S): H 9.749 9.749 9.300 0.449 RESID 39 (S): N 117.276 117.276 118.907 -1.631 RESID 39 (S): HA 4.827 4.827 5.093 -0.266 RESID 39 (S): CA 60.040 60.040 58.413 1.627 RESID 39 (S): CB 63.784 63.784 63.690 0.094 RESID 39 (S): H 9.161 9.161 8.778 0.383 RESID 40 (S): N 115.041 115.041 115.344 -0.303 RESID 40 (S): HA 4.660 4.660 4.770 -0.110 RESID 40 (S): CA 55.868 55.868 57.012 -1.144 RESID 40 (S): CB 64.868 64.868 65.872 -1.004 RESID 40 (S): H 7.911 7.911 7.746 0.165 RESID 41 (C): N 124.146 124.146 120.980 3.166 RESID 41 (C): HA 4.309 4.309 4.338 -0.029 RESID 41 (C): CA 57.567 57.567 57.179 0.388 RESID 41 (C): CB 40.000 40.000 26.921 13.079 RESID 41 (C): H 8.067 8.067 8.281 -0.214 RESID 42 (S): N 118.590 118.590 120.893 -2.303 RESID 42 (S): HA 4.611 4.611 4.380 0.231 RESID 42 (S): CA 59.020 59.020 57.834 1.186 RESID 42 (S): CB 64.112 64.112 63.583 0.529 RESID 42 (S): H 8.491 8.491 8.594 -0.103 RESID 43 (E): N 118.830 118.830 127.591 -8.761 RESID 43 (E): HA 4.649 4.649 4.531 0.118 RESID 43 (E): CA 56.856 56.856 55.080 1.776 RESID 43 (E): CB 29.206 29.206 27.918 1.288 RESID 43 (E): H 8.861 8.861 8.806 0.055 RESID 44 (T): N 117.954 117.954 113.254 4.700 RESID 44 (T): HA 4.619 4.619 4.511 0.108 RESID 44 (T): CB 72.341 72.341 71.131 1.210 RESID 44 (T): H 9.030 9.030 7.594 1.436 RESID 45 (E): N 127.100 127.100 119.068 8.032 RESID 45 (E): HA 4.094 4.094 4.133 -0.039 RESID 45 (E): CA 58.934 58.934 58.333 0.601 RESID 45 (E): CB 27.009 27.009 29.517 -2.508 RESID 45 (E): H 8.837 8.837 8.622 0.215 RESID 46 (N): HA 4.902 4.902 4.497 0.405 RESID 46 (N): CA 53.244 53.244 54.484 -1.240 RESID 46 (N): CB 40.053 40.053 39.080 0.973 RESID 46 (N): H 8.018 8.018 7.936 0.082 RESID 47 (N): N 120.765 120.765 118.891 1.874 RESID 47 (N): HA 5.362 5.362 5.370 -0.008 RESID 47 (N): CA 53.979 53.979 52.701 1.278 RESID 47 (N): CB 41.749 41.749 40.640 1.109 RESID 47 (N): H 7.835 7.835 7.933 -0.098 RESID 48 (K): N 123.576 123.576 125.365 -1.789 RESID 48 (K): HA 4.842 4.842 4.933 -0.091 RESID 48 (K): CB 34.398 34.398 36.262 -1.864 RESID 48 (K): H 8.548 8.548 9.134 -0.586 RESID 49 (C): N 116.141 116.141 116.629 -0.488 RESID 49 (C): HA 5.553 5.553 5.846 -0.293 RESID 49 (C): CA 53.386 53.386 55.601 -2.215 RESID 49 (C): CB 44.935 44.935 29.492 15.443 RESID 49 (C): H 8.873 8.873 8.513 0.360 RESID 50 (C): N 118.484 118.484 119.712 -1.228 RESID 50 (C): HA 5.265 5.265 4.903 0.362 RESID 50 (C): CA 55.983 55.983 57.264 -1.281 RESID 50 (C): CB 46.111 46.111 30.202 15.909 RESID 50 (C): H 9.389 9.389 9.513 -0.124 RESID 51 (S): N 115.213 115.213 118.530 -3.317 RESID 51 (S): HA 5.016 5.016 4.736 0.280 RESID 51 (S): CA 58.118 58.118 57.870 0.248 RESID 51 (S): CB 64.457 64.457 62.321 2.136 RESID 51 (S): H 9.290 9.290 8.841 0.449 RESID 52 (T): N 112.156 112.156 118.939 -6.783 RESID 52 (T): HA 4.692 4.692 4.512 0.180 RESID 52 (T): CA 59.835 59.835 61.202 -1.367 RESID 52 (T): CB 71.872 71.872 71.594 0.278 RESID 52 (T): H 7.624 7.624 7.686 -0.062 RESID 53 (D): N 119.869 119.869 121.197 -1.328 RESID 53 (D): HA 4.970 4.970 4.498 0.472 RESID 53 (D): CA 55.485 55.485 54.978 0.507 RESID 53 (D): CB 40.722 40.722 40.915 -0.193 RESID 53 (D): H 8.410 8.410 8.407 0.003 RESID 54 (R): N 111.677 111.677 117.573 -5.896 RESID 54 (R): HA 3.185 3.185 3.562 -0.377 RESID 54 (R): CA 57.962 57.962 57.517 0.445 RESID 54 (R): CB 28.429 28.429 27.288 1.141 RESID 54 (R): H 9.306 9.306 8.940 0.366 RESID 55 (C): HA 4.561 4.561 4.484 0.077 RESID 55 (C): CA 57.814 57.814 59.332 -1.518 RESID 55 (C): CB 46.236 46.236 27.518 18.718 RESID 55 (C): H 7.995 7.995 7.839 0.156 RESID 56 (N): N 121.881 121.881 120.117 1.764 RESID 56 (N): HA 4.810 4.810 4.671 0.139 RESID 56 (N): CA 52.366 52.366 52.397 -0.031 RESID 56 (N): CB 37.837 37.837 36.500 1.337 RESID 56 (N): H 8.755 8.755 8.786 -0.031 N HA C CA CB H RESID 3 (C): -2.423 0.225 ----- -6.337 10.301 -0.509 RESID 4 (F): -0.895 -0.335 ----- ----- 2.580 0.153 RESID 5 (Q): -3.782 0.047 ----- -1.802 3.032 1.345 RESID 6 (H): 1.899 -0.159 ----- 0.788 -2.541 1.034 RESID 7 (G): -4.772 ----- ----- 0.575 ----- -0.131 RESID 8 (K): -1.037 0.006 ----- ----- 1.425 -0.254 RESID 9 (V): -2.954 -0.103 ----- 1.384 -4.623 -0.026 RESID 10 (V): -1.256 -0.026 ----- 0.989 -0.532 0.140 RESID 11 (T): -0.273 0.253 ----- -1.242 0.151 0.329 RESID 12 (C): 0.510 0.154 ----- -5.310 10.803 0.526 RESID 13 (H): -0.465 0.114 ----- ----- -1.970 0.478 RESID 14 (R): -1.357 -0.008 ----- 0.886 0.464 0.509 RESID 15 (D): 2.270 -0.176 ----- -1.519 -2.524 1.140 RESID 16 (M): -0.108 -0.178 ----- 1.098 1.369 -0.022 RESID 17 (K): -3.454 0.055 ----- -0.864 0.141 -0.443 RESID 18 (F): -1.025 -0.115 ----- 0.714 -0.097 -0.077 RESID 19 (C): -4.688 0.702 ----- -5.588 11.052 -0.064 RESID 20 (Y): 9.908 0.641 ----- 0.562 2.284 -0.335 RESID 21 (H): -0.597 0.371 ----- 0.124 -1.004 -0.484 RESID 22 (N): 1.549 0.652 ----- 0.798 -0.322 1.079 RESID 23 (T): -3.065 0.149 ----- -4.049 1.640 -0.017 RESID 24 (G): -1.778 ----- ----- 0.456 ----- 0.911 RESID 25 (M): -2.193 0.560 ----- 0.820 0.821 -0.022 RESID 26 (P): ----- -0.040 ----- 0.929 0.419 ----- RESID 27 (F): -6.726 -0.072 ----- 0.932 -1.845 -0.085 RESID 28 (R): -2.892 -0.109 ----- 0.167 0.880 -0.696 RESID 29 (N): -1.244 0.246 ----- -0.563 0.367 -0.605 RESID 30 (L): 1.720 -0.184 ----- 0.438 -0.507 0.169 RESID 31 (K): -5.712 -0.109 ----- 1.595 0.097 0.025 RESID 32 (L): -6.279 -0.057 ----- -0.601 0.716 -0.676 RESID 33 (I): -4.042 0.019 ----- 1.166 -0.144 0.469 RESID 34 (L): 2.530 0.428 ----- ----- -0.013 0.362 RESID 35 (Q): 5.864 0.510 ----- 5.109 6.922 0.194 RESID 36 (G): 0.416 ----- ----- 2.217 ----- -0.644 RESID 37 (C): 6.343 0.453 ----- -1.488 18.959 -0.097 RESID 38 (S): -2.220 -0.027 ----- 2.294 0.851 0.449 RESID 39 (S): -1.631 -0.266 ----- 1.627 0.094 0.383 RESID 40 (S): -0.303 -0.110 ----- -1.144 -1.004 0.165 RESID 41 (C): 3.166 -0.029 ----- 0.388 13.079 -0.214 RESID 42 (S): -2.303 0.231 ----- 1.186 0.529 -0.103 RESID 43 (E): -8.761 0.118 ----- 1.776 1.288 0.055 RESID 44 (T): 4.700 0.108 ----- ----- 1.210 1.436 RESID 45 (E): 8.032 -0.039 ----- 0.601 -2.508 0.215 RESID 46 (N): ----- 0.405 ----- -1.240 0.973 0.082 RESID 47 (N): 1.874 -0.008 ----- 1.278 1.109 -0.098 RESID 48 (K): -1.789 -0.091 ----- ----- -1.864 -0.586 RESID 49 (C): -0.488 -0.293 ----- -2.215 15.443 0.360 RESID 50 (C): -1.228 0.362 ----- -1.281 15.909 -0.124 RESID 51 (S): -3.317 0.280 ----- 0.248 2.136 0.449 RESID 52 (T): -6.783 0.180 ----- -1.367 0.278 -0.062 RESID 53 (D): -1.328 0.472 ----- 0.507 -0.193 0.003 RESID 54 (R): -5.896 -0.377 ----- 0.445 1.141 0.366 RESID 55 (C): ----- 0.077 ----- -1.518 18.718 0.156 RESID 56 (N): 1.764 0.139 ----- -0.031 1.337 -0.031 DATA CS_STAT_INFO N RMS: 3.845 ppm Count: 52 Average Difference: 0.789 +/- 3.799 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 58 Average Difference: -0.100 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.024 ppm Count: 49 Average Difference: 0.132 +/- 2.040 ppm DATA CS_STAT_INFO CB RMS: 6.009 ppm Count: 52 Average Difference: -2.366 +/- 5.578 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 54 Average Difference: -0.123 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 120.944 5.408 RESID 2 (K): HA 5.390 5.390 5.276 0.114 RESID 2 (K): CA 54.402 54.402 54.560 -0.158 RESID 2 (K): CB 29.734 29.734 32.806 -3.072 RESID 2 (K): H 8.381 8.381 9.287 -0.906 RESID 3 (C): N 117.974 117.974 120.977 -3.003 RESID 3 (C): HA 4.959 4.959 4.519 0.440 RESID 3 (C): CA 51.272 51.272 58.132 -6.860 RESID 3 (C): CB 42.039 42.039 32.233 9.806 RESID 3 (C): H 8.394 8.394 8.799 -0.405 RESID 4 (F): N 120.016 120.016 120.928 -0.912 RESID 4 (F): HA 4.606 4.606 4.926 -0.320 RESID 4 (F): CB 39.719 39.719 36.978 2.741 RESID 4 (F): H 9.550 9.550 9.151 0.399 RESID 5 (Q): N 120.517 120.517 122.717 -2.200 RESID 5 (Q): HA 4.422 4.422 4.064 0.358 RESID 5 (Q): CA 56.003 56.003 57.899 -1.896 RESID 5 (Q): CB 32.594 32.594 29.582 3.011 RESID 5 (Q): H 9.406 9.406 7.834 1.572 RESID 6 (H): N 118.478 118.478 115.944 2.534 RESID 6 (H): HA 4.478 4.478 4.747 -0.269 RESID 6 (H): CA 56.627 56.627 55.923 0.704 RESID 6 (H): CB 27.976 27.976 30.103 -2.127 RESID 6 (H): H 8.827 8.827 7.549 1.278 RESID 7 (G): N 103.072 103.072 105.817 -2.745 RESID 7 (G): CA 45.924 45.924 45.517 0.407 RESID 7 (G): H 8.440 8.440 8.476 -0.036 RESID 8 (K): N 119.909 119.909 120.793 -0.884 RESID 8 (K): HA 4.828 4.828 4.856 -0.028 RESID 8 (K): CB 35.493 35.493 35.123 0.370 RESID 8 (K): H 7.703 7.703 7.888 -0.185 RESID 9 (V): N 122.232 122.232 123.193 -0.961 RESID 9 (V): HA 3.812 3.812 3.823 -0.011 RESID 9 (V): CA 63.286 63.286 63.033 0.253 RESID 9 (V): CB 26.812 26.812 31.194 -4.382 RESID 9 (V): H 8.552 8.552 8.610 -0.058 RESID 10 (V): N 123.963 123.963 123.277 0.686 RESID 10 (V): HA 4.606 4.606 4.728 -0.122 RESID 10 (V): CA 60.392 60.392 59.325 1.067 RESID 10 (V): CB 34.782 34.782 35.455 -0.673 RESID 10 (V): H 8.920 8.920 8.769 0.151 RESID 11 (T): N 118.572 118.572 120.325 -1.753 RESID 11 (T): HA 4.443 4.443 4.682 -0.239 RESID 11 (T): CA 62.719 62.719 63.030 -0.311 RESID 11 (T): CB 68.689 68.689 68.723 -0.034 RESID 11 (T): H 8.517 8.517 8.334 0.183 RESID 12 (C): N 126.835 126.835 126.471 0.364 RESID 12 (C): HA 4.671 4.671 4.477 0.194 RESID 12 (C): CA 53.036 53.036 58.647 -5.611 RESID 12 (C): CB 38.892 38.892 27.788 11.104 RESID 12 (C): H 8.970 8.970 8.638 0.332 RESID 13 (H): N 121.091 121.091 121.358 -0.267 RESID 13 (H): HA 4.649 4.649 4.583 0.066 RESID 13 (H): CB 29.498 29.498 31.355 -1.857 RESID 13 (H): H 9.015 9.015 8.484 0.531 RESID 14 (R): N 120.872 120.872 120.114 0.758 RESID 14 (R): HA 4.043 4.043 3.953 0.090 RESID 14 (R): CA 58.962 58.962 58.692 0.270 RESID 14 (R): CB 30.014 30.014 30.006 0.008 RESID 14 (R): H 8.689 8.689 7.979 0.710 RESID 15 (D): N 121.233 121.233 117.678 3.555 RESID 15 (D): HA 4.503 4.503 4.570 -0.067 RESID 15 (D): CA 54.306 54.306 56.329 -2.023 RESID 15 (D): CB 39.107 39.107 41.152 -2.045 RESID 15 (D): H 8.907 8.907 7.826 1.081 RESID 16 (M): N 119.073 119.073 118.230 0.843 RESID 16 (M): HA 4.415 4.415 4.601 -0.186 RESID 16 (M): CA 55.995 55.995 54.792 1.203 RESID 16 (M): CB 32.662 32.662 31.715 0.947 RESID 16 (M): H 7.811 7.811 7.584 0.227 RESID 17 (K): N 120.187 120.187 121.339 -1.152 RESID 17 (K): HA 4.267 4.267 4.222 0.045 RESID 17 (K): CA 55.889 55.889 57.051 -1.162 RESID 17 (K): CB 34.106 34.106 33.340 0.766 RESID 17 (K): H 7.763 7.763 8.203 -0.440 RESID 18 (F): N 115.631 115.631 117.409 -1.778 RESID 18 (F): HA 5.113 5.113 5.135 -0.022 RESID 18 (F): CA 56.971 56.971 56.454 0.517 RESID 18 (F): CB 43.018 43.018 43.103 -0.085 RESID 18 (F): H 8.252 8.252 8.186 0.066 RESID 19 (C): N 115.508 115.508 120.694 -5.186 RESID 19 (C): HA 6.002 6.002 5.354 0.648 RESID 19 (C): CA 52.258 52.258 57.734 -5.476 RESID 19 (C): CB 38.627 38.627 28.286 10.341 RESID 19 (C): H 9.343 9.343 9.456 -0.113 RESID 20 (Y): N 128.934 128.934 119.131 9.803 RESID 20 (Y): HA 6.207 6.207 5.952 0.255 RESID 20 (Y): CA 55.701 55.701 54.726 0.975 RESID 20 (Y): CB 43.184 43.184 41.169 2.015 RESID 20 (Y): H 8.871 8.871 9.291 -0.420 RESID 21 (H): N 122.079 122.079 123.053 -0.974 RESID 21 (H): HA 5.283 5.283 4.858 0.425 RESID 21 (H): CA 54.713 54.713 54.391 0.322 RESID 21 (H): CB 31.719 31.719 31.362 0.357 RESID 21 (H): H 8.797 8.797 9.223 -0.426 RESID 22 (N): N 128.444 128.444 128.128 0.316 RESID 22 (N): HA 5.846 5.846 5.373 0.473 RESID 22 (N): CA 52.512 52.512 52.350 0.162 RESID 22 (N): CB 40.821 40.821 40.351 0.470 RESID 22 (N): H 9.823 9.823 8.646 1.177 RESID 23 (T): N 116.691 116.691 117.426 -0.735 RESID 23 (T): HA 4.604 4.604 4.233 0.371 RESID 23 (T): CA 57.003 57.003 62.696 -5.693 RESID 23 (T): CB 69.344 69.344 69.563 -0.219 RESID 23 (T): H 8.561 8.561 8.408 0.153 RESID 24 (G): N 110.763 110.763 110.273 0.490 RESID 24 (G): CA 44.993 44.993 45.028 -0.035 RESID 24 (G): H 8.608 8.608 7.543 1.065 RESID 25 (M): N 120.520 120.520 120.388 0.132 RESID 25 (M): HA 4.818 4.818 4.569 0.249 RESID 25 (M): CA 53.892 53.892 51.211 2.681 RESID 25 (M): CB 32.399 32.399 33.264 -0.865 RESID 25 (M): H 8.418 8.418 7.779 0.639 RESID 26 (P): HA 4.377 4.377 4.229 0.148 RESID 26 (P): CA 63.841 63.841 62.946 0.895 RESID 26 (P): CB 31.750 31.750 31.104 0.646 RESID 27 (F): N 118.056 118.056 124.123 -6.067 RESID 27 (F): HA 4.625 4.625 4.778 -0.153 RESID 27 (F): CA 57.332 57.332 55.814 1.518 RESID 27 (F): CB 39.701 39.701 41.702 -2.001 RESID 27 (F): H 7.988 7.988 7.901 0.087 RESID 28 (R): N 121.294 121.294 122.706 -1.412 RESID 28 (R): HA 4.059 4.059 4.226 -0.167 RESID 28 (R): CA 57.142 57.142 56.876 0.266 RESID 28 (R): CB 29.711 29.711 29.136 0.575 RESID 28 (R): H 8.333 8.333 9.063 -0.730 RESID 29 (N): N 116.243 116.243 115.444 0.799 RESID 29 (N): HA 4.596 4.596 4.336 0.260 RESID 29 (N): CA 53.795 53.795 54.083 -0.288 RESID 29 (N): CB 38.239 38.239 37.983 0.256 RESID 29 (N): H 8.356 8.356 8.932 -0.576 RESID 30 (L): N 121.660 121.660 120.193 1.467 RESID 30 (L): HA 4.445 4.445 4.673 -0.228 RESID 30 (L): CA 55.203 55.203 54.415 0.788 RESID 30 (L): CB 42.982 42.982 43.752 -0.770 RESID 30 (L): H 8.028 8.028 7.595 0.433 RESID 31 (K): N 120.928 120.928 127.174 -6.246 RESID 31 (K): HA 4.378 4.378 4.488 -0.110 RESID 31 (K): CA 56.271 56.271 55.332 0.939 RESID 31 (K): CB 32.230 32.230 32.542 -0.312 RESID 31 (K): H 8.306 8.306 8.565 -0.259 RESID 32 (L): N 122.843 122.843 127.180 -4.337 RESID 32 (L): HA 4.446 4.446 4.440 0.006 RESID 32 (L): CA 54.484 54.484 54.855 -0.371 RESID 32 (L): CB 43.404 43.404 42.586 0.818 RESID 32 (L): H 8.027 8.027 8.569 -0.542 RESID 33 (I): N 123.311 123.311 128.050 -4.739 RESID 33 (I): HA 4.383 4.383 4.454 -0.071 RESID 33 (I): CA 60.595 60.595 58.800 1.795 RESID 33 (I): CB 38.303 38.303 39.015 -0.712 RESID 33 (I): H 8.327 8.327 8.054 0.273 RESID 34 (L): N 128.669 128.669 128.929 -0.260 RESID 34 (L): HA 4.794 4.794 4.801 -0.007 RESID 34 (L): CB 42.873 42.873 42.437 0.436 RESID 34 (L): H 8.880 8.880 8.373 0.507 RESID 35 (Q): N 121.600 121.600 121.785 -0.185 RESID 35 (Q): HA 4.588 4.588 5.084 -0.496 RESID 35 (Q): CA 61.390 61.390 55.085 6.305 RESID 35 (Q): CB 33.866 33.866 30.475 3.391 RESID 35 (Q): H 8.210 8.210 8.238 -0.028 RESID 36 (G): N 106.726 106.726 109.720 -2.994 RESID 36 (G): CA 45.878 45.878 43.394 2.484 RESID 36 (G): H 6.121 6.121 7.360 -1.239 RESID 37 (C): N 124.584 124.584 118.793 5.791 RESID 37 (C): HA 5.874 5.874 5.333 0.541 RESID 37 (C): CA 55.955 55.955 57.882 -1.927 RESID 37 (C): CB 48.202 48.202 29.297 18.905 RESID 37 (C): H 8.505 8.505 8.451 0.054 RESID 38 (S): N 115.036 115.036 118.595 -3.559 RESID 38 (S): HA 4.980 4.980 5.053 -0.073 RESID 38 (S): CA 58.792 58.792 56.934 1.858 RESID 38 (S): CB 65.971 65.971 66.189 -0.218 RESID 38 (S): H 9.749 9.749 9.317 0.432 RESID 39 (S): N 117.276 117.276 119.707 -2.431 RESID 39 (S): HA 4.827 4.827 4.975 -0.148 RESID 39 (S): CA 60.040 60.040 59.479 0.561 RESID 39 (S): CB 63.784 63.784 63.723 0.061 RESID 39 (S): H 9.161 9.161 8.915 0.246 RESID 40 (S): N 115.041 115.041 115.796 -0.755 RESID 40 (S): HA 4.660 4.660 4.855 -0.195 RESID 40 (S): CA 55.868 55.868 57.147 -1.279 RESID 40 (S): CB 64.868 64.868 65.785 -0.917 RESID 40 (S): H 7.911 7.911 7.992 -0.081 RESID 41 (C): N 124.146 124.146 119.120 5.026 RESID 41 (C): HA 4.309 4.309 4.424 -0.115 RESID 41 (C): CA 57.567 57.567 58.562 -0.994 RESID 41 (C): CB 40.000 40.000 29.094 10.906 RESID 41 (C): H 8.067 8.067 8.219 -0.152 RESID 42 (S): N 118.590 118.590 123.070 -4.480 RESID 42 (S): HA 4.611 4.611 4.488 0.123 RESID 42 (S): CA 59.020 59.020 57.022 1.998 RESID 42 (S): CB 64.112 64.112 63.290 0.822 RESID 42 (S): H 8.491 8.491 8.521 -0.030 RESID 43 (E): N 118.830 118.830 126.123 -7.293 RESID 43 (E): HA 4.649 4.649 4.234 0.415 RESID 43 (E): CA 56.856 56.856 56.583 0.273 RESID 43 (E): CB 29.206 29.206 29.324 -0.118 RESID 43 (E): H 8.861 8.861 8.679 0.182 RESID 44 (T): N 117.954 117.954 117.381 0.573 RESID 44 (T): HA 4.619 4.619 4.553 0.066 RESID 44 (T): CB 72.341 72.341 70.793 1.548 RESID 44 (T): H 9.030 9.030 8.003 1.027 RESID 45 (E): N 127.100 127.100 118.692 8.408 RESID 45 (E): HA 4.094 4.094 4.265 -0.171 RESID 45 (E): CA 58.934 58.934 57.266 1.668 RESID 45 (E): CB 27.009 27.009 30.032 -3.023 RESID 45 (E): H 8.837 8.837 8.673 0.164 RESID 46 (N): HA 4.902 4.902 4.525 0.377 RESID 46 (N): CA 53.244 53.244 54.520 -1.276 RESID 46 (N): CB 40.053 40.053 39.287 0.766 RESID 46 (N): H 8.018 8.018 8.108 -0.090 RESID 47 (N): N 120.765 120.765 117.417 3.348 RESID 47 (N): HA 5.362 5.362 5.002 0.360 RESID 47 (N): CA 53.979 53.979 52.443 1.536 RESID 47 (N): CB 41.749 41.749 39.482 2.267 RESID 47 (N): H 7.835 7.835 7.428 0.407 RESID 48 (K): N 123.576 123.576 128.302 -4.726 RESID 48 (K): HA 4.842 4.842 4.508 0.334 RESID 48 (K): CB 34.398 34.398 32.754 1.644 RESID 48 (K): H 8.548 8.548 8.597 -0.049 RESID 49 (C): N 116.141 116.141 122.742 -6.601 RESID 49 (C): HA 5.553 5.553 5.630 -0.077 RESID 49 (C): CA 53.386 53.386 55.897 -2.511 RESID 49 (C): CB 44.935 44.935 26.169 18.766 RESID 49 (C): H 8.873 8.873 8.346 0.527 RESID 50 (C): N 118.484 118.484 124.098 -5.614 RESID 50 (C): HA 5.265 5.265 4.963 0.302 RESID 50 (C): CA 55.983 55.983 57.426 -1.444 RESID 50 (C): CB 46.111 46.111 30.495 15.616 RESID 50 (C): H 9.389 9.389 9.386 0.003 RESID 51 (S): N 115.213 115.213 115.271 -0.058 RESID 51 (S): HA 5.016 5.016 4.834 0.182 RESID 51 (S): CA 58.118 58.118 58.015 0.103 RESID 51 (S): CB 64.457 64.457 63.208 1.249 RESID 51 (S): H 9.290 9.290 8.608 0.682 RESID 52 (T): N 112.156 112.156 118.587 -6.431 RESID 52 (T): HA 4.692 4.692 4.422 0.270 RESID 52 (T): CA 59.835 59.835 61.545 -1.710 RESID 52 (T): CB 71.872 71.872 71.438 0.434 RESID 52 (T): H 7.624 7.624 7.330 0.294 RESID 53 (D): N 119.869 119.869 123.303 -3.434 RESID 53 (D): HA 4.970 4.970 4.372 0.598 RESID 53 (D): CA 55.485 55.485 55.951 -0.466 RESID 53 (D): CB 40.722 40.722 40.993 -0.271 RESID 53 (D): H 8.410 8.410 8.608 -0.198 RESID 54 (R): N 111.677 111.677 117.794 -6.117 RESID 54 (R): HA 3.185 3.185 3.646 -0.461 RESID 54 (R): CA 57.962 57.962 57.322 0.640 RESID 54 (R): CB 28.429 28.429 27.251 1.178 RESID 54 (R): H 9.306 9.306 8.653 0.653 RESID 55 (C): HA 4.561 4.561 4.409 0.152 RESID 55 (C): CA 57.814 57.814 59.258 -1.444 RESID 55 (C): CB 46.236 46.236 27.959 18.277 RESID 55 (C): H 7.995 7.995 7.981 0.014 RESID 56 (N): N 121.881 121.881 119.714 2.167 RESID 56 (N): HA 4.810 4.810 4.685 0.125 RESID 56 (N): CA 52.366 52.366 51.942 0.424 RESID 56 (N): CB 37.837 37.837 36.680 1.157 RESID 56 (N): H 8.755 8.755 8.622 0.133 N HA C CA CB H RESID 3 (C): -3.003 0.440 ----- -6.860 9.806 -0.405 RESID 4 (F): -0.912 -0.320 ----- ----- 2.741 0.399 RESID 5 (Q): -2.200 0.358 ----- -1.896 3.011 1.572 RESID 6 (H): 2.534 -0.269 ----- 0.704 -2.127 1.278 RESID 7 (G): -2.745 ----- ----- 0.407 ----- -0.036 RESID 8 (K): -0.884 -0.028 ----- ----- 0.370 -0.185 RESID 9 (V): -0.961 -0.011 ----- 0.253 -4.382 -0.058 RESID 10 (V): 0.686 -0.122 ----- 1.067 -0.673 0.151 RESID 11 (T): -1.753 -0.239 ----- -0.311 -0.034 0.183 RESID 12 (C): 0.364 0.194 ----- -5.611 11.104 0.332 RESID 13 (H): -0.267 0.066 ----- ----- -1.857 0.531 RESID 14 (R): 0.758 0.090 ----- 0.270 0.008 0.710 RESID 15 (D): 3.555 -0.067 ----- -2.023 -2.045 1.081 RESID 16 (M): 0.843 -0.186 ----- 1.203 0.947 0.227 RESID 17 (K): -1.152 0.045 ----- -1.162 0.766 -0.440 RESID 18 (F): -1.778 -0.022 ----- 0.517 -0.085 0.066 RESID 19 (C): -5.186 0.648 ----- -5.476 10.341 -0.113 RESID 20 (Y): 9.803 0.255 ----- 0.975 2.015 -0.420 RESID 21 (H): -0.974 0.425 ----- 0.322 0.357 -0.426 RESID 22 (N): 0.316 0.473 ----- 0.162 0.470 1.177 RESID 23 (T): -0.735 0.371 ----- -5.693 -0.219 0.153 RESID 24 (G): 0.490 ----- ----- -0.035 ----- 1.065 RESID 25 (M): 0.132 0.249 ----- 2.681 -0.865 0.639 RESID 26 (P): ----- 0.148 ----- 0.895 0.646 ----- RESID 27 (F): -6.067 -0.153 ----- 1.518 -2.001 0.087 RESID 28 (R): -1.412 -0.167 ----- 0.266 0.575 -0.730 RESID 29 (N): 0.799 0.260 ----- -0.288 0.256 -0.576 RESID 30 (L): 1.467 -0.228 ----- 0.788 -0.770 0.433 RESID 31 (K): -6.246 -0.110 ----- 0.939 -0.312 -0.259 RESID 32 (L): -4.337 0.006 ----- -0.371 0.818 -0.542 RESID 33 (I): -4.739 -0.071 ----- 1.795 -0.712 0.273 RESID 34 (L): -0.260 -0.007 ----- ----- 0.436 0.507 RESID 35 (Q): -0.185 -0.496 ----- 6.305 3.391 -0.028 RESID 36 (G): -2.994 ----- ----- 2.484 ----- -1.239 RESID 37 (C): 5.791 0.541 ----- -1.927 18.905 0.054 RESID 38 (S): -3.559 -0.073 ----- 1.858 -0.218 0.432 RESID 39 (S): -2.431 -0.148 ----- 0.561 0.061 0.246 RESID 40 (S): -0.755 -0.195 ----- -1.279 -0.917 -0.081 RESID 41 (C): 5.026 -0.115 ----- -0.994 10.906 -0.152 RESID 42 (S): -4.480 0.123 ----- 1.998 0.822 -0.030 RESID 43 (E): -7.293 0.415 ----- 0.273 -0.118 0.182 RESID 44 (T): 0.573 0.066 ----- ----- 1.548 1.027 RESID 45 (E): 8.408 -0.171 ----- 1.668 -3.023 0.164 RESID 46 (N): ----- 0.377 ----- -1.276 0.766 -0.090 RESID 47 (N): 3.348 0.360 ----- 1.536 2.267 0.407 RESID 48 (K): -4.726 0.334 ----- ----- 1.644 -0.049 RESID 49 (C): -6.601 -0.077 ----- -2.511 18.766 0.527 RESID 50 (C): -5.614 0.302 ----- -1.444 15.616 0.003 RESID 51 (S): -0.058 0.182 ----- 0.103 1.249 0.682 RESID 52 (T): -6.431 0.270 ----- -1.710 0.434 0.294 RESID 53 (D): -3.434 0.598 ----- -0.466 -0.271 -0.198 RESID 54 (R): -6.117 -0.461 ----- 0.640 1.178 0.653 RESID 55 (C): ----- 0.152 ----- -1.444 18.277 0.014 RESID 56 (N): 2.167 0.125 ----- 0.424 1.157 0.133 DATA CS_STAT_INFO N RMS: 3.832 ppm Count: 52 Average Difference: 0.920 +/- 3.757 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 58 Average Difference: -0.100 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.264 ppm Count: 49 Average Difference: 0.211 +/- 2.278 ppm DATA CS_STAT_INFO CB RMS: 5.952 ppm Count: 52 Average Difference: -2.268 +/- 5.556 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 54 Average Difference: -0.161 +/- 0.545 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 120.844 5.508 RESID 2 (K): HA 5.390 5.390 5.256 0.134 RESID 2 (K): CA 54.402 54.402 54.652 -0.250 RESID 2 (K): CB 29.734 29.734 33.027 -3.293 RESID 2 (K): H 8.381 8.381 8.275 0.106 RESID 3 (C): N 117.974 117.974 120.648 -2.674 RESID 3 (C): HA 4.959 4.959 4.599 0.360 RESID 3 (C): CA 51.272 51.272 57.563 -6.291 RESID 3 (C): CB 42.039 42.039 31.430 10.609 RESID 3 (C): H 8.394 8.394 8.558 -0.164 RESID 4 (F): N 120.016 120.016 120.737 -0.721 RESID 4 (F): HA 4.606 4.606 4.948 -0.342 RESID 4 (F): CB 39.719 39.719 36.950 2.769 RESID 4 (F): H 9.550 9.550 9.164 0.386 RESID 5 (Q): N 120.517 120.517 122.962 -2.445 RESID 5 (Q): HA 4.422 4.422 3.951 0.471 RESID 5 (Q): CA 56.003 56.003 58.524 -2.521 RESID 5 (Q): CB 32.594 32.594 29.163 3.431 RESID 5 (Q): H 9.406 9.406 7.883 1.523 RESID 6 (H): N 118.478 118.478 115.807 2.671 RESID 6 (H): HA 4.478 4.478 4.731 -0.253 RESID 6 (H): CA 56.627 56.627 56.341 0.286 RESID 6 (H): CB 27.976 27.976 30.388 -2.412 RESID 6 (H): H 8.827 8.827 7.435 1.392 RESID 7 (G): N 103.072 103.072 106.878 -3.806 RESID 7 (G): CA 45.924 45.924 45.332 0.592 RESID 7 (G): H 8.440 8.440 8.385 0.055 RESID 8 (K): N 119.909 119.909 120.088 -0.179 RESID 8 (K): HA 4.828 4.828 4.844 -0.016 RESID 8 (K): CB 35.493 35.493 34.891 0.602 RESID 8 (K): H 7.703 7.703 7.974 -0.271 RESID 9 (V): N 122.232 122.232 124.391 -2.159 RESID 9 (V): HA 3.812 3.812 3.982 -0.170 RESID 9 (V): CA 63.286 63.286 63.036 0.250 RESID 9 (V): CB 26.812 26.812 31.549 -4.737 RESID 9 (V): H 8.552 8.552 8.652 -0.100 RESID 10 (V): N 123.963 123.963 124.720 -0.757 RESID 10 (V): HA 4.606 4.606 4.737 -0.131 RESID 10 (V): CA 60.392 60.392 59.537 0.855 RESID 10 (V): CB 34.782 34.782 35.176 -0.394 RESID 10 (V): H 8.920 8.920 8.735 0.185 RESID 11 (T): N 118.572 118.572 120.146 -1.574 RESID 11 (T): HA 4.443 4.443 4.405 0.038 RESID 11 (T): CA 62.719 62.719 62.944 -0.225 RESID 11 (T): CB 68.689 68.689 68.825 -0.136 RESID 11 (T): H 8.517 8.517 8.138 0.379 RESID 12 (C): N 126.835 126.835 126.333 0.502 RESID 12 (C): HA 4.671 4.671 4.461 0.210 RESID 12 (C): CA 53.036 53.036 58.537 -5.501 RESID 12 (C): CB 38.892 38.892 27.464 11.428 RESID 12 (C): H 8.970 8.970 8.459 0.511 RESID 13 (H): N 121.091 121.091 122.551 -1.460 RESID 13 (H): HA 4.649 4.649 4.492 0.157 RESID 13 (H): CB 29.498 29.498 31.178 -1.680 RESID 13 (H): H 9.015 9.015 8.632 0.383 RESID 14 (R): N 120.872 120.872 121.111 -0.239 RESID 14 (R): HA 4.043 4.043 3.954 0.089 RESID 14 (R): CA 58.962 58.962 58.210 0.752 RESID 14 (R): CB 30.014 30.014 29.853 0.161 RESID 14 (R): H 8.689 8.689 7.822 0.867 RESID 15 (D): N 121.233 121.233 118.594 2.639 RESID 15 (D): HA 4.503 4.503 4.644 -0.141 RESID 15 (D): CA 54.306 54.306 55.645 -1.339 RESID 15 (D): CB 39.107 39.107 41.673 -2.566 RESID 15 (D): H 8.907 8.907 7.958 0.949 RESID 16 (M): N 119.073 119.073 119.379 -0.306 RESID 16 (M): HA 4.415 4.415 4.683 -0.268 RESID 16 (M): CA 55.995 55.995 54.916 1.079 RESID 16 (M): CB 32.662 32.662 31.380 1.282 RESID 16 (M): H 7.811 7.811 7.746 0.065 RESID 17 (K): N 120.187 120.187 121.085 -0.898 RESID 17 (K): HA 4.267 4.267 4.285 -0.018 RESID 17 (K): CA 55.889 55.889 56.626 -0.737 RESID 17 (K): CB 34.106 34.106 33.206 0.900 RESID 17 (K): H 7.763 7.763 8.209 -0.446 RESID 18 (F): N 115.631 115.631 117.716 -2.085 RESID 18 (F): HA 5.113 5.113 5.191 -0.078 RESID 18 (F): CA 56.971 56.971 56.399 0.572 RESID 18 (F): CB 43.018 43.018 43.343 -0.325 RESID 18 (F): H 8.252 8.252 8.284 -0.031 RESID 19 (C): N 115.508 115.508 120.292 -4.784 RESID 19 (C): HA 6.002 6.002 5.138 0.864 RESID 19 (C): CA 52.258 52.258 58.002 -5.744 RESID 19 (C): CB 38.627 38.627 27.480 11.147 RESID 19 (C): H 9.343 9.343 9.365 -0.022 RESID 20 (Y): N 128.934 128.934 119.265 9.669 RESID 20 (Y): HA 6.207 6.207 5.623 0.584 RESID 20 (Y): CA 55.701 55.701 55.017 0.684 RESID 20 (Y): CB 43.184 43.184 40.903 2.281 RESID 20 (Y): H 8.871 8.871 8.975 -0.104 RESID 21 (H): N 122.079 122.079 122.957 -0.878 RESID 21 (H): HA 5.283 5.283 4.870 0.413 RESID 21 (H): CA 54.713 54.713 54.535 0.178 RESID 21 (H): CB 31.719 31.719 31.604 0.115 RESID 21 (H): H 8.797 8.797 9.385 -0.588 RESID 22 (N): N 128.444 128.444 128.298 0.146 RESID 22 (N): HA 5.846 5.846 5.581 0.265 RESID 22 (N): CA 52.512 52.512 51.938 0.574 RESID 22 (N): CB 40.821 40.821 41.027 -0.206 RESID 22 (N): H 9.823 9.823 8.552 1.271 RESID 23 (T): N 116.691 116.691 117.531 -0.840 RESID 23 (T): HA 4.604 4.604 4.368 0.236 RESID 23 (T): CA 57.003 57.003 63.228 -6.225 RESID 23 (T): CB 69.344 69.344 69.504 -0.160 RESID 23 (T): H 8.561 8.561 8.541 0.020 RESID 24 (G): N 110.763 110.763 111.298 -0.535 RESID 24 (G): CA 44.993 44.993 44.985 0.008 RESID 24 (G): H 8.608 8.608 7.969 0.639 RESID 25 (M): N 120.520 120.520 122.386 -1.866 RESID 25 (M): HA 4.818 4.818 4.532 0.286 RESID 25 (M): CA 53.892 53.892 53.129 0.763 RESID 25 (M): CB 32.399 32.399 33.111 -0.712 RESID 25 (M): H 8.418 8.418 8.268 0.150 RESID 26 (P): HA 4.377 4.377 4.354 0.023 RESID 26 (P): CA 63.841 63.841 62.716 1.125 RESID 26 (P): CB 31.750 31.750 31.773 -0.024 RESID 27 (F): N 118.056 118.056 123.116 -5.060 RESID 27 (F): HA 4.625 4.625 4.788 -0.163 RESID 27 (F): CA 57.332 57.332 56.458 0.874 RESID 27 (F): CB 39.701 39.701 41.995 -2.293 RESID 27 (F): H 7.988 7.988 8.391 -0.403 RESID 28 (R): N 121.294 121.294 124.820 -3.526 RESID 28 (R): HA 4.059 4.059 4.292 -0.233 RESID 28 (R): CA 57.142 57.142 57.252 -0.110 RESID 28 (R): CB 29.711 29.711 30.221 -0.510 RESID 28 (R): H 8.333 8.333 8.899 -0.566 RESID 29 (N): N 116.243 116.243 120.148 -3.905 RESID 29 (N): HA 4.596 4.596 4.372 0.224 RESID 29 (N): CA 53.795 53.795 54.080 -0.285 RESID 29 (N): CB 38.239 38.239 38.306 -0.067 RESID 29 (N): H 8.356 8.356 9.030 -0.674 RESID 30 (L): N 121.660 121.660 120.179 1.481 RESID 30 (L): HA 4.445 4.445 4.662 -0.217 RESID 30 (L): CA 55.203 55.203 54.593 0.610 RESID 30 (L): CB 42.982 42.982 43.752 -0.770 RESID 30 (L): H 8.028 8.028 7.607 0.421 RESID 31 (K): N 120.928 120.928 126.443 -5.515 RESID 31 (K): HA 4.378 4.378 4.480 -0.102 RESID 31 (K): CA 56.271 56.271 55.312 0.959 RESID 31 (K): CB 32.230 32.230 32.362 -0.132 RESID 31 (K): H 8.306 8.306 8.518 -0.212 RESID 32 (L): N 122.843 122.843 126.650 -3.807 RESID 32 (L): HA 4.446 4.446 4.418 0.028 RESID 32 (L): CA 54.484 54.484 54.903 -0.419 RESID 32 (L): CB 43.404 43.404 42.588 0.816 RESID 32 (L): H 8.027 8.027 8.546 -0.519 RESID 33 (I): N 123.311 123.311 128.355 -5.044 RESID 33 (I): HA 4.383 4.383 4.404 -0.021 RESID 33 (I): CA 60.595 60.595 59.278 1.317 RESID 33 (I): CB 38.303 38.303 37.633 0.670 RESID 33 (I): H 8.327 8.327 8.365 -0.038 RESID 34 (L): N 128.669 128.669 129.611 -0.942 RESID 34 (L): HA 4.794 4.794 4.757 0.037 RESID 34 (L): CB 42.873 42.873 41.493 1.380 RESID 34 (L): H 8.880 8.880 8.516 0.364 RESID 35 (Q): N 121.600 121.600 119.872 1.728 RESID 35 (Q): HA 4.588 4.588 4.871 -0.283 RESID 35 (Q): CA 61.390 61.390 55.246 6.144 RESID 35 (Q): CB 33.866 33.866 30.826 3.040 RESID 35 (Q): H 8.210 8.210 7.685 0.525 RESID 36 (G): N 106.726 106.726 109.094 -2.368 RESID 36 (G): CA 45.878 45.878 43.934 1.944 RESID 36 (G): H 6.121 6.121 7.311 -1.190 RESID 37 (C): N 124.584 124.584 118.660 5.924 RESID 37 (C): HA 5.874 5.874 5.195 0.679 RESID 37 (C): CA 55.955 55.955 57.903 -1.948 RESID 37 (C): CB 48.202 48.202 29.833 18.369 RESID 37 (C): H 8.505 8.505 8.313 0.192 RESID 38 (S): N 115.036 115.036 118.811 -3.775 RESID 38 (S): HA 4.980 4.980 5.040 -0.060 RESID 38 (S): CA 58.792 58.792 56.974 1.819 RESID 38 (S): CB 65.971 65.971 66.264 -0.293 RESID 38 (S): H 9.749 9.749 9.258 0.491 RESID 39 (S): N 117.276 117.276 120.307 -3.031 RESID 39 (S): HA 4.827 4.827 4.848 -0.021 RESID 39 (S): CA 60.040 60.040 59.754 0.286 RESID 39 (S): CB 63.784 63.784 63.712 0.072 RESID 39 (S): H 9.161 9.161 8.925 0.236 RESID 40 (S): N 115.041 115.041 115.375 -0.334 RESID 40 (S): HA 4.660 4.660 4.818 -0.158 RESID 40 (S): CA 55.868 55.868 57.472 -1.604 RESID 40 (S): CB 64.868 64.868 66.004 -1.136 RESID 40 (S): H 7.911 7.911 7.796 0.115 RESID 41 (C): N 124.146 124.146 119.106 5.040 RESID 41 (C): HA 4.309 4.309 4.534 -0.225 RESID 41 (C): CA 57.567 57.567 57.530 0.037 RESID 41 (C): CB 40.000 40.000 28.066 11.934 RESID 41 (C): H 8.067 8.067 8.272 -0.205 RESID 42 (S): N 118.590 118.590 121.770 -3.180 RESID 42 (S): HA 4.611 4.611 4.554 0.057 RESID 42 (S): CA 59.020 59.020 57.702 1.318 RESID 42 (S): CB 64.112 64.112 64.848 -0.736 RESID 42 (S): H 8.491 8.491 8.309 0.182 RESID 43 (E): N 118.830 118.830 118.568 0.262 RESID 43 (E): HA 4.649 4.649 4.338 0.311 RESID 43 (E): CA 56.856 56.856 56.439 0.417 RESID 43 (E): CB 29.206 29.206 29.373 -0.167 RESID 43 (E): H 8.861 8.861 8.626 0.235 RESID 44 (T): N 117.954 117.954 112.257 5.697 RESID 44 (T): HA 4.619 4.619 4.333 0.286 RESID 44 (T): CB 72.341 72.341 70.371 1.970 RESID 44 (T): H 9.030 9.030 7.593 1.438 RESID 45 (E): N 127.100 127.100 121.747 5.353 RESID 45 (E): HA 4.094 4.094 4.183 -0.089 RESID 45 (E): CA 58.934 58.934 58.682 0.252 RESID 45 (E): CB 27.009 27.009 29.990 -2.981 RESID 45 (E): H 8.837 8.837 8.794 0.043 RESID 46 (N): HA 4.902 4.902 4.478 0.424 RESID 46 (N): CA 53.244 53.244 55.494 -2.250 RESID 46 (N): CB 40.053 40.053 39.046 1.007 RESID 46 (N): H 8.018 8.018 8.604 -0.586 RESID 47 (N): N 120.765 120.765 117.079 3.686 RESID 47 (N): HA 5.362 5.362 5.360 0.002 RESID 47 (N): CA 53.979 53.979 52.080 1.899 RESID 47 (N): CB 41.749 41.749 39.768 1.981 RESID 47 (N): H 7.835 7.835 8.096 -0.261 RESID 48 (K): N 123.576 123.576 126.056 -2.480 RESID 48 (K): HA 4.842 4.842 4.720 0.122 RESID 48 (K): CB 34.398 34.398 35.377 -0.979 RESID 48 (K): H 8.548 8.548 8.896 -0.348 RESID 49 (C): N 116.141 116.141 116.271 -0.130 RESID 49 (C): HA 5.553 5.553 5.971 -0.418 RESID 49 (C): CA 53.386 53.386 55.604 -2.218 RESID 49 (C): CB 44.935 44.935 29.299 15.636 RESID 49 (C): H 8.873 8.873 8.403 0.470 RESID 50 (C): N 118.484 118.484 119.913 -1.429 RESID 50 (C): HA 5.265 5.265 4.894 0.371 RESID 50 (C): CA 55.983 55.983 57.247 -1.264 RESID 50 (C): CB 46.111 46.111 30.288 15.823 RESID 50 (C): H 9.389 9.389 9.282 0.107 RESID 51 (S): N 115.213 115.213 118.659 -3.446 RESID 51 (S): HA 5.016 5.016 4.682 0.334 RESID 51 (S): CA 58.118 58.118 57.821 0.297 RESID 51 (S): CB 64.457 64.457 62.090 2.367 RESID 51 (S): H 9.290 9.290 8.839 0.451 RESID 52 (T): N 112.156 112.156 118.715 -6.559 RESID 52 (T): HA 4.692 4.692 4.478 0.214 RESID 52 (T): CA 59.835 59.835 61.147 -1.312 RESID 52 (T): CB 71.872 71.872 71.668 0.204 RESID 52 (T): H 7.624 7.624 7.646 -0.022 RESID 53 (D): N 119.869 119.869 121.745 -1.876 RESID 53 (D): HA 4.970 4.970 4.372 0.598 RESID 53 (D): CA 55.485 55.485 54.943 0.542 RESID 53 (D): CB 40.722 40.722 41.026 -0.304 RESID 53 (D): H 8.410 8.410 8.367 0.043 RESID 54 (R): N 111.677 111.677 117.721 -6.044 RESID 54 (R): HA 3.185 3.185 3.294 -0.109 RESID 54 (R): CA 57.962 57.962 57.077 0.885 RESID 54 (R): CB 28.429 28.429 26.790 1.639 RESID 54 (R): H 9.306 9.306 8.584 0.722 RESID 55 (C): HA 4.561 4.561 4.495 0.066 RESID 55 (C): CA 57.814 57.814 58.801 -0.987 RESID 55 (C): CB 46.236 46.236 27.624 18.612 RESID 55 (C): H 7.995 7.995 7.758 0.237 RESID 56 (N): N 121.881 121.881 120.525 1.356 RESID 56 (N): HA 4.810 4.810 4.626 0.184 RESID 56 (N): CA 52.366 52.366 52.572 -0.205 RESID 56 (N): CB 37.837 37.837 36.483 1.354 RESID 56 (N): H 8.755 8.755 8.564 0.191 N HA C CA CB H RESID 3 (C): -2.674 0.360 ----- -6.291 10.609 -0.164 RESID 4 (F): -0.721 -0.342 ----- ----- 2.769 0.386 RESID 5 (Q): -2.445 0.471 ----- -2.521 3.431 1.523 RESID 6 (H): 2.671 -0.253 ----- 0.286 -2.412 1.392 RESID 7 (G): -3.806 ----- ----- 0.592 ----- 0.055 RESID 8 (K): -0.179 -0.016 ----- ----- 0.602 -0.271 RESID 9 (V): -2.159 -0.170 ----- 0.250 -4.737 -0.100 RESID 10 (V): -0.757 -0.131 ----- 0.855 -0.394 0.185 RESID 11 (T): -1.574 0.038 ----- -0.225 -0.136 0.379 RESID 12 (C): 0.502 0.210 ----- -5.501 11.428 0.511 RESID 13 (H): -1.460 0.157 ----- ----- -1.680 0.383 RESID 14 (R): -0.239 0.089 ----- 0.752 0.161 0.867 RESID 15 (D): 2.639 -0.141 ----- -1.339 -2.566 0.949 RESID 16 (M): -0.306 -0.268 ----- 1.079 1.282 0.065 RESID 17 (K): -0.898 -0.018 ----- -0.737 0.900 -0.446 RESID 18 (F): -2.085 -0.078 ----- 0.572 -0.325 -0.031 RESID 19 (C): -4.784 0.864 ----- -5.744 11.147 -0.022 RESID 20 (Y): 9.669 0.584 ----- 0.684 2.281 -0.104 RESID 21 (H): -0.878 0.413 ----- 0.178 0.115 -0.588 RESID 22 (N): 0.146 0.265 ----- 0.574 -0.206 1.271 RESID 23 (T): -0.840 0.236 ----- -6.225 -0.160 0.020 RESID 24 (G): -0.535 ----- ----- 0.008 ----- 0.639 RESID 25 (M): -1.866 0.286 ----- 0.763 -0.712 0.150 RESID 26 (P): ----- 0.023 ----- 1.125 -0.024 ----- RESID 27 (F): -5.060 -0.163 ----- 0.874 -2.293 -0.403 RESID 28 (R): -3.526 -0.233 ----- -0.110 -0.510 -0.566 RESID 29 (N): -3.905 0.224 ----- -0.285 -0.067 -0.674 RESID 30 (L): 1.481 -0.217 ----- 0.610 -0.770 0.421 RESID 31 (K): -5.515 -0.102 ----- 0.959 -0.132 -0.212 RESID 32 (L): -3.807 0.028 ----- -0.419 0.816 -0.519 RESID 33 (I): -5.044 -0.021 ----- 1.317 0.670 -0.038 RESID 34 (L): -0.942 0.037 ----- ----- 1.380 0.364 RESID 35 (Q): 1.728 -0.283 ----- 6.144 3.040 0.525 RESID 36 (G): -2.368 ----- ----- 1.944 ----- -1.190 RESID 37 (C): 5.924 0.679 ----- -1.948 18.369 0.192 RESID 38 (S): -3.775 -0.060 ----- 1.819 -0.293 0.491 RESID 39 (S): -3.031 -0.021 ----- 0.286 0.072 0.236 RESID 40 (S): -0.334 -0.158 ----- -1.604 -1.136 0.115 RESID 41 (C): 5.040 -0.225 ----- 0.037 11.934 -0.205 RESID 42 (S): -3.180 0.057 ----- 1.318 -0.736 0.182 RESID 43 (E): 0.262 0.311 ----- 0.417 -0.167 0.235 RESID 44 (T): 5.697 0.286 ----- ----- 1.970 1.438 RESID 45 (E): 5.353 -0.089 ----- 0.252 -2.981 0.043 RESID 46 (N): ----- 0.424 ----- -2.250 1.007 -0.586 RESID 47 (N): 3.686 0.002 ----- 1.899 1.981 -0.261 RESID 48 (K): -2.480 0.122 ----- ----- -0.979 -0.348 RESID 49 (C): -0.130 -0.418 ----- -2.218 15.636 0.470 RESID 50 (C): -1.429 0.371 ----- -1.264 15.823 0.107 RESID 51 (S): -3.446 0.334 ----- 0.297 2.367 0.451 RESID 52 (T): -6.559 0.214 ----- -1.312 0.204 -0.022 RESID 53 (D): -1.876 0.598 ----- 0.542 -0.304 0.043 RESID 54 (R): -6.044 -0.109 ----- 0.885 1.639 0.722 RESID 55 (C): ----- 0.066 ----- -0.987 18.612 0.237 RESID 56 (N): 1.356 0.184 ----- -0.205 1.354 0.191 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 52 Average Difference: 0.750 +/- 3.400 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 58 Average Difference: -0.109 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.179 ppm Count: 49 Average Difference: 0.288 +/- 2.183 ppm DATA CS_STAT_INFO CB RMS: 5.907 ppm Count: 52 Average Difference: -2.204 +/- 5.534 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 54 Average Difference: -0.159 +/- 0.539 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.248 5.104 RESID 2 (K): HA 5.390 5.390 5.392 -0.002 RESID 2 (K): CA 54.402 54.402 54.648 -0.246 RESID 2 (K): CB 29.734 29.734 33.075 -3.341 RESID 2 (K): H 8.381 8.381 8.288 0.093 RESID 3 (C): N 117.974 117.974 120.873 -2.899 RESID 3 (C): HA 4.959 4.959 4.540 0.419 RESID 3 (C): CA 51.272 51.272 58.220 -6.948 RESID 3 (C): CB 42.039 42.039 32.212 9.827 RESID 3 (C): H 8.394 8.394 8.822 -0.428 RESID 4 (F): N 120.016 120.016 120.676 -0.660 RESID 4 (F): HA 4.606 4.606 5.006 -0.400 RESID 4 (F): CB 39.719 39.719 36.609 3.110 RESID 4 (F): H 9.550 9.550 9.327 0.223 RESID 5 (Q): N 120.517 120.517 121.619 -1.102 RESID 5 (Q): HA 4.422 4.422 4.209 0.213 RESID 5 (Q): CA 56.003 56.003 58.033 -2.030 RESID 5 (Q): CB 32.594 32.594 29.065 3.529 RESID 5 (Q): H 9.406 9.406 8.078 1.328 RESID 6 (H): N 118.478 118.478 116.566 1.912 RESID 6 (H): HA 4.478 4.478 4.624 -0.146 RESID 6 (H): CA 56.627 56.627 56.072 0.555 RESID 6 (H): CB 27.976 27.976 30.842 -2.866 RESID 6 (H): H 8.827 8.827 7.582 1.245 RESID 7 (G): N 103.072 103.072 105.451 -2.379 RESID 7 (G): CA 45.924 45.924 45.027 0.897 RESID 7 (G): H 8.440 8.440 8.691 -0.252 RESID 8 (K): N 119.909 119.909 120.908 -0.999 RESID 8 (K): HA 4.828 4.828 4.854 -0.026 RESID 8 (K): CB 35.493 35.493 34.924 0.569 RESID 8 (K): H 7.703 7.703 7.830 -0.127 RESID 9 (V): N 122.232 122.232 122.117 0.115 RESID 9 (V): HA 3.812 3.812 3.763 0.049 RESID 9 (V): CA 63.286 63.286 62.979 0.307 RESID 9 (V): CB 26.812 26.812 30.622 -3.810 RESID 9 (V): H 8.552 8.552 8.465 0.087 RESID 10 (V): N 123.963 123.963 124.130 -0.167 RESID 10 (V): HA 4.606 4.606 4.595 0.011 RESID 10 (V): CA 60.392 60.392 59.123 1.269 RESID 10 (V): CB 34.782 34.782 35.515 -0.733 RESID 10 (V): H 8.920 8.920 8.586 0.334 RESID 11 (T): N 118.572 118.572 119.187 -0.615 RESID 11 (T): HA 4.443 4.443 4.616 -0.173 RESID 11 (T): CA 62.719 62.719 62.923 -0.204 RESID 11 (T): CB 68.689 68.689 68.061 0.628 RESID 11 (T): H 8.517 8.517 8.296 0.221 RESID 12 (C): N 126.835 126.835 126.142 0.693 RESID 12 (C): HA 4.671 4.671 4.430 0.241 RESID 12 (C): CA 53.036 53.036 58.907 -5.872 RESID 12 (C): CB 38.892 38.892 27.422 11.470 RESID 12 (C): H 8.970 8.970 8.743 0.227 RESID 13 (H): N 121.091 121.091 124.183 -3.092 RESID 13 (H): HA 4.649 4.649 4.375 0.274 RESID 13 (H): CB 29.498 29.498 31.373 -1.875 RESID 13 (H): H 9.015 9.015 8.633 0.382 RESID 14 (R): N 120.872 120.872 121.369 -0.497 RESID 14 (R): HA 4.043 4.043 4.017 0.026 RESID 14 (R): CA 58.962 58.962 57.921 1.041 RESID 14 (R): CB 30.014 30.014 29.489 0.525 RESID 14 (R): H 8.689 8.689 8.179 0.510 RESID 15 (D): N 121.233 121.233 118.927 2.306 RESID 15 (D): HA 4.503 4.503 4.555 -0.052 RESID 15 (D): CA 54.306 54.306 56.527 -2.221 RESID 15 (D): CB 39.107 39.107 41.124 -2.017 RESID 15 (D): H 8.907 8.907 7.838 1.069 RESID 16 (M): N 119.073 119.073 118.561 0.512 RESID 16 (M): HA 4.415 4.415 4.642 -0.227 RESID 16 (M): CA 55.995 55.995 54.770 1.225 RESID 16 (M): CB 32.662 32.662 31.302 1.359 RESID 16 (M): H 7.811 7.811 7.801 0.010 RESID 17 (K): N 120.187 120.187 121.859 -1.672 RESID 17 (K): HA 4.267 4.267 4.145 0.122 RESID 17 (K): CA 55.889 55.889 57.351 -1.462 RESID 17 (K): CB 34.106 34.106 33.230 0.876 RESID 17 (K): H 7.763 7.763 8.111 -0.348 RESID 18 (F): N 115.631 115.631 117.284 -1.653 RESID 18 (F): HA 5.113 5.113 4.985 0.128 RESID 18 (F): CA 56.971 56.971 56.562 0.409 RESID 18 (F): CB 43.018 43.018 42.346 0.672 RESID 18 (F): H 8.252 8.252 8.022 0.230 RESID 19 (C): N 115.508 115.508 121.981 -6.473 RESID 19 (C): HA 6.002 6.002 5.266 0.736 RESID 19 (C): CA 52.258 52.258 58.005 -5.747 RESID 19 (C): CB 38.627 38.627 27.352 11.275 RESID 19 (C): H 9.343 9.343 9.361 -0.018 RESID 20 (Y): N 128.934 128.934 120.569 8.365 RESID 20 (Y): HA 6.207 6.207 5.463 0.744 RESID 20 (Y): CA 55.701 55.701 54.881 0.820 RESID 20 (Y): CB 43.184 43.184 40.951 2.233 RESID 20 (Y): H 8.871 8.871 9.063 -0.192 RESID 21 (H): N 122.079 122.079 121.066 1.013 RESID 21 (H): HA 5.283 5.283 4.899 0.384 RESID 21 (H): CA 54.713 54.713 54.605 0.108 RESID 21 (H): CB 31.719 31.719 31.501 0.218 RESID 21 (H): H 8.797 8.797 9.490 -0.693 RESID 22 (N): N 128.444 128.444 127.685 0.759 RESID 22 (N): HA 5.846 5.846 4.922 0.924 RESID 22 (N): CA 52.512 52.512 52.657 -0.145 RESID 22 (N): CB 40.821 40.821 40.928 -0.107 RESID 22 (N): H 9.823 9.823 8.690 1.133 RESID 23 (T): N 116.691 116.691 121.265 -4.574 RESID 23 (T): HA 4.604 4.604 5.073 -0.469 RESID 23 (T): CA 57.003 57.003 60.008 -3.006 RESID 23 (T): CB 69.344 69.344 70.547 -1.203 RESID 23 (T): H 8.561 8.561 7.675 0.886 RESID 24 (G): N 110.763 110.763 114.893 -4.130 RESID 24 (G): CA 44.993 44.993 44.552 0.441 RESID 24 (G): H 8.608 8.608 8.763 -0.155 RESID 25 (M): N 120.520 120.520 119.061 1.459 RESID 25 (M): HA 4.818 4.818 4.460 0.358 RESID 25 (M): CA 53.892 53.892 53.211 0.681 RESID 25 (M): CB 32.399 32.399 32.485 -0.086 RESID 25 (M): H 8.418 8.418 8.209 0.209 RESID 26 (P): HA 4.377 4.377 4.251 0.126 RESID 26 (P): CA 63.841 63.841 62.900 0.941 RESID 26 (P): CB 31.750 31.750 31.063 0.687 RESID 27 (F): N 118.056 118.056 124.377 -6.321 RESID 27 (F): HA 4.625 4.625 4.801 -0.176 RESID 27 (F): CA 57.332 57.332 56.044 1.288 RESID 27 (F): CB 39.701 39.701 42.428 -2.727 RESID 27 (F): H 7.988 7.988 7.788 0.200 RESID 28 (R): N 121.294 121.294 123.391 -2.097 RESID 28 (R): HA 4.059 4.059 4.183 -0.124 RESID 28 (R): CA 57.142 57.142 57.510 -0.368 RESID 28 (R): CB 29.711 29.711 29.958 -0.247 RESID 28 (R): H 8.333 8.333 9.009 -0.676 RESID 29 (N): N 116.243 116.243 114.645 1.598 RESID 29 (N): HA 4.596 4.596 4.401 0.195 RESID 29 (N): CA 53.795 53.795 54.467 -0.672 RESID 29 (N): CB 38.239 38.239 37.800 0.439 RESID 29 (N): H 8.356 8.356 8.905 -0.549 RESID 30 (L): N 121.660 121.660 121.735 -0.075 RESID 30 (L): HA 4.445 4.445 4.646 -0.201 RESID 30 (L): CA 55.203 55.203 54.659 0.544 RESID 30 (L): CB 42.982 42.982 43.109 -0.128 RESID 30 (L): H 8.028 8.028 7.671 0.357 RESID 31 (K): N 120.928 120.928 127.366 -6.438 RESID 31 (K): HA 4.378 4.378 4.611 -0.233 RESID 31 (K): CA 56.271 56.271 54.810 1.461 RESID 31 (K): CB 32.230 32.230 32.569 -0.339 RESID 31 (K): H 8.306 8.306 8.584 -0.278 RESID 32 (L): N 122.843 122.843 129.247 -6.404 RESID 32 (L): HA 4.446 4.446 4.632 -0.186 RESID 32 (L): CA 54.484 54.484 54.511 -0.028 RESID 32 (L): CB 43.404 43.404 43.128 0.276 RESID 32 (L): H 8.027 8.027 8.737 -0.710 RESID 33 (I): N 123.311 123.311 127.614 -4.303 RESID 33 (I): HA 4.383 4.383 4.752 -0.369 RESID 33 (I): CA 60.595 60.595 59.532 1.062 RESID 33 (I): CB 38.303 38.303 38.821 -0.518 RESID 33 (I): H 8.327 8.327 8.295 0.032 RESID 34 (L): N 128.669 128.669 129.143 -0.474 RESID 34 (L): HA 4.794 4.794 4.821 -0.027 RESID 34 (L): CB 42.873 42.873 42.055 0.818 RESID 34 (L): H 8.880 8.880 9.093 -0.213 RESID 35 (Q): N 121.600 121.600 121.564 0.036 RESID 35 (Q): HA 4.588 4.588 4.718 -0.130 RESID 35 (Q): CA 61.390 61.390 55.880 5.510 RESID 35 (Q): CB 33.866 33.866 29.819 4.048 RESID 35 (Q): H 8.210 8.210 8.203 0.007 RESID 36 (G): N 106.726 106.726 109.873 -3.147 RESID 36 (G): CA 45.878 45.878 43.285 2.593 RESID 36 (G): H 6.121 6.121 7.571 -1.450 RESID 37 (C): N 124.584 124.584 118.714 5.870 RESID 37 (C): HA 5.874 5.874 5.385 0.489 RESID 37 (C): CA 55.955 55.955 58.185 -2.230 RESID 37 (C): CB 48.202 48.202 30.418 17.785 RESID 37 (C): H 8.505 8.505 8.269 0.236 RESID 38 (S): N 115.036 115.036 118.206 -3.170 RESID 38 (S): HA 4.980 4.980 5.008 -0.028 RESID 38 (S): CA 58.792 58.792 56.521 2.271 RESID 38 (S): CB 65.971 65.971 65.944 0.027 RESID 38 (S): H 9.749 9.749 9.298 0.451 RESID 39 (S): N 117.276 117.276 119.678 -2.402 RESID 39 (S): HA 4.827 4.827 4.897 -0.070 RESID 39 (S): CA 60.040 60.040 60.877 -0.837 RESID 39 (S): CB 63.784 63.784 64.003 -0.219 RESID 39 (S): H 9.161 9.161 8.869 0.292 RESID 40 (S): N 115.041 115.041 114.158 0.883 RESID 40 (S): HA 4.660 4.660 4.812 -0.152 RESID 40 (S): CA 55.868 55.868 57.530 -1.662 RESID 40 (S): CB 64.868 64.868 66.120 -1.252 RESID 40 (S): H 7.911 7.911 7.701 0.210 RESID 41 (C): N 124.146 124.146 122.061 2.085 RESID 41 (C): HA 4.309 4.309 4.590 -0.281 RESID 41 (C): CA 57.567 57.567 57.006 0.561 RESID 41 (C): CB 40.000 40.000 28.807 11.193 RESID 41 (C): H 8.067 8.067 8.196 -0.129 RESID 42 (S): N 118.590 118.590 117.276 1.314 RESID 42 (S): HA 4.611 4.611 4.563 0.048 RESID 42 (S): CA 59.020 59.020 57.443 1.577 RESID 42 (S): CB 64.112 64.112 65.110 -0.998 RESID 42 (S): H 8.491 8.491 8.400 0.091 RESID 43 (E): N 118.830 118.830 118.996 -0.166 RESID 43 (E): HA 4.649 4.649 4.320 0.329 RESID 43 (E): CA 56.856 56.856 55.925 0.931 RESID 43 (E): CB 29.206 29.206 29.214 -0.008 RESID 43 (E): H 8.861 8.861 8.512 0.349 RESID 44 (T): N 117.954 117.954 112.928 5.026 RESID 44 (T): HA 4.619 4.619 4.296 0.323 RESID 44 (T): CB 72.341 72.341 70.102 2.239 RESID 44 (T): H 9.030 9.030 7.661 1.369 RESID 45 (E): N 127.100 127.100 122.494 4.606 RESID 45 (E): HA 4.094 4.094 4.142 -0.048 RESID 45 (E): CA 58.934 58.934 59.108 -0.174 RESID 45 (E): CB 27.009 27.009 29.900 -2.891 RESID 45 (E): H 8.837 8.837 8.806 0.031 RESID 46 (N): HA 4.902 4.902 4.503 0.399 RESID 46 (N): CA 53.244 53.244 54.894 -1.650 RESID 46 (N): CB 40.053 40.053 38.701 1.352 RESID 46 (N): H 8.018 8.018 8.493 -0.475 RESID 47 (N): N 120.765 120.765 118.481 2.284 RESID 47 (N): HA 5.362 5.362 4.946 0.416 RESID 47 (N): CA 53.979 53.979 52.860 1.119 RESID 47 (N): CB 41.749 41.749 38.955 2.794 RESID 47 (N): H 7.835 7.835 8.123 -0.288 RESID 48 (K): N 123.576 123.576 126.551 -2.975 RESID 48 (K): HA 4.842 4.842 4.717 0.125 RESID 48 (K): CB 34.398 34.398 35.065 -0.667 RESID 48 (K): H 8.548 8.548 8.727 -0.179 RESID 49 (C): N 116.141 116.141 115.431 0.710 RESID 49 (C): HA 5.553 5.553 5.810 -0.257 RESID 49 (C): CA 53.386 53.386 56.229 -2.843 RESID 49 (C): CB 44.935 44.935 29.496 15.439 RESID 49 (C): H 8.873 8.873 8.414 0.459 RESID 50 (C): N 118.484 118.484 119.974 -1.490 RESID 50 (C): HA 5.265 5.265 4.948 0.317 RESID 50 (C): CA 55.983 55.983 57.161 -1.178 RESID 50 (C): CB 46.111 46.111 30.855 15.256 RESID 50 (C): H 9.389 9.389 9.389 -0.000 RESID 51 (S): N 115.213 115.213 115.841 -0.628 RESID 51 (S): HA 5.016 5.016 4.837 0.179 RESID 51 (S): CA 58.118 58.118 57.736 0.382 RESID 51 (S): CB 64.457 64.457 62.799 1.658 RESID 51 (S): H 9.290 9.290 8.575 0.715 RESID 52 (T): N 112.156 112.156 118.559 -6.403 RESID 52 (T): HA 4.692 4.692 4.479 0.213 RESID 52 (T): CA 59.835 59.835 61.005 -1.170 RESID 52 (T): CB 71.872 71.872 71.509 0.363 RESID 52 (T): H 7.624 7.624 7.340 0.284 RESID 53 (D): N 119.869 119.869 121.438 -1.569 RESID 53 (D): HA 4.970 4.970 4.446 0.524 RESID 53 (D): CA 55.485 55.485 54.984 0.501 RESID 53 (D): CB 40.722 40.722 40.718 0.004 RESID 53 (D): H 8.410 8.410 8.644 -0.234 RESID 54 (R): N 111.677 111.677 116.841 -5.164 RESID 54 (R): HA 3.185 3.185 3.659 -0.474 RESID 54 (R): CA 57.962 57.962 57.470 0.492 RESID 54 (R): CB 28.429 28.429 27.211 1.218 RESID 54 (R): H 9.306 9.306 8.675 0.631 RESID 55 (C): HA 4.561 4.561 4.474 0.087 RESID 55 (C): CA 57.814 57.814 59.349 -1.535 RESID 55 (C): CB 46.236 46.236 27.098 19.138 RESID 55 (C): H 7.995 7.995 7.916 0.079 RESID 56 (N): N 121.881 121.881 120.662 1.219 RESID 56 (N): HA 4.810 4.810 4.576 0.234 RESID 56 (N): CA 52.366 52.366 52.777 -0.411 RESID 56 (N): CB 37.837 37.837 36.352 1.485 RESID 56 (N): H 8.755 8.755 8.557 0.198 N HA C CA CB H RESID 3 (C): -2.899 0.419 ----- -6.948 9.827 -0.428 RESID 4 (F): -0.660 -0.400 ----- ----- 3.110 0.223 RESID 5 (Q): -1.102 0.213 ----- -2.030 3.529 1.328 RESID 6 (H): 1.912 -0.146 ----- 0.555 -2.866 1.245 RESID 7 (G): -2.379 ----- ----- 0.897 ----- -0.252 RESID 8 (K): -0.999 -0.026 ----- ----- 0.569 -0.127 RESID 9 (V): 0.115 0.049 ----- 0.307 -3.810 0.087 RESID 10 (V): -0.167 0.011 ----- 1.269 -0.733 0.334 RESID 11 (T): -0.615 -0.173 ----- -0.204 0.628 0.221 RESID 12 (C): 0.693 0.241 ----- -5.872 11.470 0.227 RESID 13 (H): -3.092 0.274 ----- ----- -1.875 0.382 RESID 14 (R): -0.497 0.026 ----- 1.041 0.525 0.510 RESID 15 (D): 2.306 -0.052 ----- -2.221 -2.017 1.069 RESID 16 (M): 0.512 -0.227 ----- 1.225 1.359 0.010 RESID 17 (K): -1.672 0.122 ----- -1.462 0.876 -0.348 RESID 18 (F): -1.653 0.128 ----- 0.409 0.672 0.230 RESID 19 (C): -6.473 0.736 ----- -5.747 11.275 -0.018 RESID 20 (Y): 8.365 0.744 ----- 0.820 2.233 -0.192 RESID 21 (H): 1.013 0.384 ----- 0.108 0.218 -0.693 RESID 22 (N): 0.759 0.924 ----- -0.145 -0.107 1.133 RESID 23 (T): -4.574 -0.469 ----- -3.006 -1.203 0.886 RESID 24 (G): -4.130 ----- ----- 0.441 ----- -0.155 RESID 25 (M): 1.459 0.358 ----- 0.681 -0.086 0.209 RESID 26 (P): ----- 0.126 ----- 0.941 0.687 ----- RESID 27 (F): -6.321 -0.176 ----- 1.288 -2.727 0.200 RESID 28 (R): -2.097 -0.124 ----- -0.368 -0.247 -0.676 RESID 29 (N): 1.598 0.195 ----- -0.672 0.439 -0.549 RESID 30 (L): -0.075 -0.201 ----- 0.544 -0.128 0.357 RESID 31 (K): -6.438 -0.233 ----- 1.461 -0.339 -0.278 RESID 32 (L): -6.404 -0.186 ----- -0.028 0.276 -0.710 RESID 33 (I): -4.303 -0.369 ----- 1.062 -0.518 0.032 RESID 34 (L): -0.474 -0.027 ----- ----- 0.818 -0.213 RESID 35 (Q): 0.036 -0.130 ----- 5.510 4.048 0.007 RESID 36 (G): -3.147 ----- ----- 2.593 ----- -1.450 RESID 37 (C): 5.870 0.489 ----- -2.230 17.785 0.236 RESID 38 (S): -3.170 -0.028 ----- 2.271 0.027 0.451 RESID 39 (S): -2.402 -0.070 ----- -0.837 -0.219 0.292 RESID 40 (S): 0.883 -0.152 ----- -1.662 -1.252 0.210 RESID 41 (C): 2.085 -0.281 ----- 0.561 11.193 -0.129 RESID 42 (S): 1.314 0.048 ----- 1.577 -0.998 0.091 RESID 43 (E): -0.166 0.329 ----- 0.931 -0.008 0.349 RESID 44 (T): 5.026 0.323 ----- ----- 2.239 1.369 RESID 45 (E): 4.606 -0.048 ----- -0.174 -2.891 0.031 RESID 46 (N): ----- 0.399 ----- -1.650 1.352 -0.475 RESID 47 (N): 2.284 0.416 ----- 1.119 2.794 -0.288 RESID 48 (K): -2.975 0.125 ----- ----- -0.667 -0.179 RESID 49 (C): 0.710 -0.257 ----- -2.843 15.439 0.459 RESID 50 (C): -1.490 0.317 ----- -1.178 15.256 -0.000 RESID 51 (S): -0.628 0.179 ----- 0.382 1.658 0.715 RESID 52 (T): -6.403 0.213 ----- -1.170 0.363 0.284 RESID 53 (D): -1.569 0.524 ----- 0.501 0.004 -0.234 RESID 54 (R): -5.164 -0.474 ----- 0.492 1.218 0.631 RESID 55 (C): ----- 0.087 ----- -1.535 19.138 0.079 RESID 56 (N): 1.219 0.234 ----- -0.411 1.485 0.198 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 52 Average Difference: 0.697 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 58 Average Difference: -0.068 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.129 ppm Count: 49 Average Difference: 0.279 +/- 2.132 ppm DATA CS_STAT_INFO CB RMS: 5.830 ppm Count: 52 Average Difference: -2.240 +/- 5.435 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 54 Average Difference: -0.126 +/- 0.533 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.948 4.404 RESID 2 (K): HA 5.390 5.390 5.264 0.126 RESID 2 (K): CA 54.402 54.402 54.655 -0.253 RESID 2 (K): CB 29.734 29.734 33.216 -3.482 RESID 2 (K): H 8.381 8.381 8.281 0.100 RESID 3 (C): N 117.974 117.974 120.680 -2.706 RESID 3 (C): HA 4.959 4.959 4.572 0.387 RESID 3 (C): CA 51.272 51.272 58.081 -6.809 RESID 3 (C): CB 42.039 42.039 32.130 9.909 RESID 3 (C): H 8.394 8.394 9.007 -0.613 RESID 4 (F): N 120.016 120.016 121.266 -1.250 RESID 4 (F): HA 4.606 4.606 4.910 -0.304 RESID 4 (F): CB 39.719 39.719 37.227 2.492 RESID 4 (F): H 9.550 9.550 9.286 0.264 RESID 5 (Q): N 120.517 120.517 122.968 -2.451 RESID 5 (Q): HA 4.422 4.422 4.393 0.029 RESID 5 (Q): CA 56.003 56.003 58.032 -2.029 RESID 5 (Q): CB 32.594 32.594 30.163 2.431 RESID 5 (Q): H 9.406 9.406 7.938 1.468 RESID 6 (H): N 118.478 118.478 113.856 4.622 RESID 6 (H): HA 4.478 4.478 4.742 -0.264 RESID 6 (H): CA 56.627 56.627 54.883 1.744 RESID 6 (H): CB 27.976 27.976 29.939 -1.963 RESID 6 (H): H 8.827 8.827 7.707 1.120 RESID 7 (G): N 103.072 103.072 108.504 -5.432 RESID 7 (G): CA 45.924 45.924 45.235 0.689 RESID 7 (G): H 8.440 8.440 8.706 -0.266 RESID 8 (K): N 119.909 119.909 120.810 -0.901 RESID 8 (K): HA 4.828 4.828 4.902 -0.074 RESID 8 (K): CB 35.493 35.493 34.866 0.627 RESID 8 (K): H 7.703 7.703 7.894 -0.191 RESID 9 (V): N 122.232 122.232 121.884 0.348 RESID 9 (V): HA 3.812 3.812 3.709 0.103 RESID 9 (V): CA 63.286 63.286 63.117 0.169 RESID 9 (V): CB 26.812 26.812 31.312 -4.500 RESID 9 (V): H 8.552 8.552 8.483 0.069 RESID 10 (V): N 123.963 123.963 124.106 -0.143 RESID 10 (V): HA 4.606 4.606 4.700 -0.094 RESID 10 (V): CA 60.392 60.392 59.734 0.658 RESID 10 (V): CB 34.782 34.782 35.782 -1.000 RESID 10 (V): H 8.920 8.920 8.792 0.128 RESID 11 (T): N 118.572 118.572 119.940 -1.368 RESID 11 (T): HA 4.443 4.443 4.615 -0.172 RESID 11 (T): CA 62.719 62.719 62.665 0.054 RESID 11 (T): CB 68.689 68.689 69.013 -0.324 RESID 11 (T): H 8.517 8.517 8.076 0.441 RESID 12 (C): N 126.835 126.835 126.186 0.649 RESID 12 (C): HA 4.671 4.671 4.421 0.250 RESID 12 (C): CA 53.036 53.036 58.667 -5.631 RESID 12 (C): CB 38.892 38.892 27.358 11.534 RESID 12 (C): H 8.970 8.970 8.691 0.279 RESID 13 (H): N 121.091 121.091 123.170 -2.079 RESID 13 (H): HA 4.649 4.649 4.531 0.118 RESID 13 (H): CB 29.498 29.498 31.272 -1.774 RESID 13 (H): H 9.015 9.015 8.581 0.434 RESID 14 (R): N 120.872 120.872 119.801 1.071 RESID 14 (R): HA 4.043 4.043 4.070 -0.027 RESID 14 (R): CA 58.962 58.962 57.174 1.788 RESID 14 (R): CB 30.014 30.014 29.426 0.588 RESID 14 (R): H 8.689 8.689 7.965 0.724 RESID 15 (D): N 121.233 121.233 118.577 2.656 RESID 15 (D): HA 4.503 4.503 4.616 -0.113 RESID 15 (D): CA 54.306 54.306 56.349 -2.043 RESID 15 (D): CB 39.107 39.107 41.363 -2.256 RESID 15 (D): H 8.907 8.907 7.851 1.056 RESID 16 (M): N 119.073 119.073 118.713 0.360 RESID 16 (M): HA 4.415 4.415 4.525 -0.110 RESID 16 (M): CA 55.995 55.995 55.527 0.468 RESID 16 (M): CB 32.662 32.662 32.137 0.525 RESID 16 (M): H 7.811 7.811 7.611 0.200 RESID 17 (K): N 120.187 120.187 121.714 -1.527 RESID 17 (K): HA 4.267 4.267 4.212 0.055 RESID 17 (K): CA 55.889 55.889 56.756 -0.867 RESID 17 (K): CB 34.106 34.106 34.125 -0.019 RESID 17 (K): H 7.763 7.763 8.703 -0.940 RESID 18 (F): N 115.631 115.631 117.211 -1.580 RESID 18 (F): HA 5.113 5.113 4.990 0.123 RESID 18 (F): CA 56.971 56.971 56.479 0.492 RESID 18 (F): CB 43.018 43.018 42.928 0.090 RESID 18 (F): H 8.252 8.252 8.281 -0.029 RESID 19 (C): N 115.508 115.508 121.518 -6.010 RESID 19 (C): HA 6.002 6.002 5.456 0.546 RESID 19 (C): CA 52.258 52.258 57.800 -5.543 RESID 19 (C): CB 38.627 38.627 27.229 11.398 RESID 19 (C): H 9.343 9.343 9.357 -0.014 RESID 20 (Y): N 128.934 128.934 121.234 7.700 RESID 20 (Y): HA 6.207 6.207 5.468 0.739 RESID 20 (Y): CA 55.701 55.701 55.073 0.628 RESID 20 (Y): CB 43.184 43.184 40.521 2.663 RESID 20 (Y): H 8.871 8.871 9.224 -0.353 RESID 21 (H): N 122.079 122.079 122.868 -0.789 RESID 21 (H): HA 5.283 5.283 4.854 0.429 RESID 21 (H): CA 54.713 54.713 54.245 0.468 RESID 21 (H): CB 31.719 31.719 31.635 0.084 RESID 21 (H): H 8.797 8.797 9.389 -0.592 RESID 22 (N): N 128.444 128.444 128.323 0.121 RESID 22 (N): HA 5.846 5.846 5.405 0.441 RESID 22 (N): CA 52.512 52.512 52.221 0.291 RESID 22 (N): CB 40.821 40.821 40.871 -0.050 RESID 22 (N): H 9.823 9.823 8.878 0.945 RESID 23 (T): N 116.691 116.691 119.684 -2.993 RESID 23 (T): HA 4.604 4.604 5.119 -0.515 RESID 23 (T): CA 57.003 57.003 59.306 -2.304 RESID 23 (T): CB 69.344 69.344 70.691 -1.347 RESID 23 (T): H 8.561 8.561 7.346 1.215 RESID 24 (G): N 110.763 110.763 109.214 1.549 RESID 24 (G): CA 44.993 44.993 44.376 0.617 RESID 24 (G): H 8.608 8.608 8.318 0.290 RESID 25 (M): N 120.520 120.520 121.128 -0.608 RESID 25 (M): HA 4.818 4.818 4.688 0.130 RESID 25 (M): CA 53.892 53.892 53.892 -0.000 RESID 25 (M): CB 32.399 32.399 32.721 -0.322 RESID 25 (M): H 8.418 8.418 8.368 0.050 RESID 26 (P): HA 4.377 4.377 4.396 -0.019 RESID 26 (P): CA 63.841 63.841 63.237 0.604 RESID 26 (P): CB 31.750 31.750 31.071 0.679 RESID 27 (F): N 118.056 118.056 123.699 -5.643 RESID 27 (F): HA 4.625 4.625 4.678 -0.053 RESID 27 (F): CA 57.332 57.332 56.193 1.139 RESID 27 (F): CB 39.701 39.701 43.019 -3.318 RESID 27 (F): H 7.988 7.988 7.869 0.119 RESID 28 (R): N 121.294 121.294 123.918 -2.624 RESID 28 (R): HA 4.059 4.059 4.319 -0.260 RESID 28 (R): CA 57.142 57.142 57.228 -0.086 RESID 28 (R): CB 29.711 29.711 29.989 -0.278 RESID 28 (R): H 8.333 8.333 8.850 -0.517 RESID 29 (N): N 116.243 116.243 115.777 0.466 RESID 29 (N): HA 4.596 4.596 4.413 0.183 RESID 29 (N): CA 53.795 53.795 54.219 -0.424 RESID 29 (N): CB 38.239 38.239 37.780 0.459 RESID 29 (N): H 8.356 8.356 8.892 -0.536 RESID 30 (L): N 121.660 121.660 121.335 0.325 RESID 30 (L): HA 4.445 4.445 4.610 -0.165 RESID 30 (L): CA 55.203 55.203 54.521 0.682 RESID 30 (L): CB 42.982 42.982 42.402 0.580 RESID 30 (L): H 8.028 8.028 7.684 0.344 RESID 31 (K): N 120.928 120.928 126.491 -5.563 RESID 31 (K): HA 4.378 4.378 4.535 -0.157 RESID 31 (K): CA 56.271 56.271 55.419 0.852 RESID 31 (K): CB 32.230 32.230 32.964 -0.734 RESID 31 (K): H 8.306 8.306 8.482 -0.176 RESID 32 (L): N 122.843 122.843 127.811 -4.968 RESID 32 (L): HA 4.446 4.446 4.586 -0.140 RESID 32 (L): CA 54.484 54.484 54.263 0.221 RESID 32 (L): CB 43.404 43.404 43.329 0.075 RESID 32 (L): H 8.027 8.027 8.703 -0.676 RESID 33 (I): N 123.311 123.311 127.396 -4.085 RESID 33 (I): HA 4.383 4.383 4.439 -0.056 RESID 33 (I): CA 60.595 60.595 60.047 0.548 RESID 33 (I): CB 38.303 38.303 36.970 1.333 RESID 33 (I): H 8.327 8.327 8.463 -0.136 RESID 34 (L): N 128.669 128.669 128.803 -0.134 RESID 34 (L): HA 4.794 4.794 4.707 0.087 RESID 34 (L): CB 42.873 42.873 41.936 0.937 RESID 34 (L): H 8.880 8.880 8.447 0.433 RESID 35 (Q): N 121.600 121.600 120.387 1.213 RESID 35 (Q): HA 4.588 4.588 5.177 -0.589 RESID 35 (Q): CA 61.390 61.390 54.376 7.014 RESID 35 (Q): CB 33.866 33.866 30.814 3.053 RESID 35 (Q): H 8.210 8.210 8.486 -0.276 RESID 36 (G): N 106.726 106.726 109.342 -2.616 RESID 36 (G): CA 45.878 45.878 43.326 2.552 RESID 36 (G): H 6.121 6.121 7.265 -1.144 RESID 37 (C): N 124.584 124.584 118.591 5.993 RESID 37 (C): HA 5.874 5.874 5.403 0.471 RESID 37 (C): CA 55.955 55.955 58.003 -2.048 RESID 37 (C): CB 48.202 48.202 28.546 19.656 RESID 37 (C): H 8.505 8.505 8.696 -0.191 RESID 38 (S): N 115.036 115.036 119.161 -4.125 RESID 38 (S): HA 4.980 4.980 5.015 -0.035 RESID 38 (S): CA 58.792 58.792 56.626 2.166 RESID 38 (S): CB 65.971 65.971 66.120 -0.149 RESID 38 (S): H 9.749 9.749 9.390 0.359 RESID 39 (S): N 117.276 117.276 119.066 -1.790 RESID 39 (S): HA 4.827 4.827 4.927 -0.100 RESID 39 (S): CA 60.040 60.040 58.482 1.558 RESID 39 (S): CB 63.784 63.784 63.621 0.163 RESID 39 (S): H 9.161 9.161 8.984 0.177 RESID 40 (S): N 115.041 115.041 114.641 0.400 RESID 40 (S): HA 4.660 4.660 4.918 -0.258 RESID 40 (S): CA 55.868 55.868 57.142 -1.274 RESID 40 (S): CB 64.868 64.868 66.049 -1.181 RESID 40 (S): H 7.911 7.911 7.676 0.235 RESID 41 (C): N 124.146 124.146 118.760 5.386 RESID 41 (C): HA 4.309 4.309 4.406 -0.097 RESID 41 (C): CA 57.567 57.567 58.109 -0.542 RESID 41 (C): CB 40.000 40.000 29.618 10.382 RESID 41 (C): H 8.067 8.067 8.175 -0.108 RESID 42 (S): N 118.590 118.590 118.678 -0.088 RESID 42 (S): HA 4.611 4.611 4.632 -0.021 RESID 42 (S): CA 59.020 59.020 56.407 2.613 RESID 42 (S): CB 64.112 64.112 64.194 -0.082 RESID 42 (S): H 8.491 8.491 8.708 -0.217 RESID 43 (E): N 118.830 118.830 128.358 -9.528 RESID 43 (E): HA 4.649 4.649 4.270 0.379 RESID 43 (E): CA 56.856 56.856 56.540 0.316 RESID 43 (E): CB 29.206 29.206 28.595 0.611 RESID 43 (E): H 8.861 8.861 8.743 0.118 RESID 44 (T): N 117.954 117.954 117.485 0.469 RESID 44 (T): HA 4.619 4.619 4.597 0.022 RESID 44 (T): CB 72.341 72.341 71.510 0.831 RESID 44 (T): H 9.030 9.030 7.893 1.137 RESID 45 (E): N 127.100 127.100 119.094 8.006 RESID 45 (E): HA 4.094 4.094 4.265 -0.171 RESID 45 (E): CA 58.934 58.934 57.383 1.551 RESID 45 (E): CB 27.009 27.009 30.219 -3.210 RESID 45 (E): H 8.837 8.837 8.701 0.136 RESID 46 (N): HA 4.902 4.902 4.573 0.329 RESID 46 (N): CA 53.244 53.244 54.136 -0.892 RESID 46 (N): CB 40.053 40.053 39.229 0.824 RESID 46 (N): H 8.018 8.018 8.081 -0.063 RESID 47 (N): N 120.765 120.765 118.233 2.532 RESID 47 (N): HA 5.362 5.362 5.024 0.338 RESID 47 (N): CA 53.979 53.979 52.812 1.167 RESID 47 (N): CB 41.749 41.749 39.226 2.523 RESID 47 (N): H 7.835 7.835 7.614 0.221 RESID 48 (K): N 123.576 123.576 125.887 -2.311 RESID 48 (K): HA 4.842 4.842 4.713 0.129 RESID 48 (K): CB 34.398 34.398 35.056 -0.658 RESID 48 (K): H 8.548 8.548 8.925 -0.377 RESID 49 (C): N 116.141 116.141 118.714 -2.573 RESID 49 (C): HA 5.553 5.553 5.383 0.170 RESID 49 (C): CA 53.386 53.386 57.981 -4.595 RESID 49 (C): CB 44.935 44.935 28.388 16.547 RESID 49 (C): H 8.873 8.873 8.591 0.282 RESID 50 (C): N 118.484 118.484 123.163 -4.679 RESID 50 (C): HA 5.265 5.265 5.022 0.243 RESID 50 (C): CA 55.983 55.983 57.255 -1.272 RESID 50 (C): CB 46.111 46.111 30.511 15.600 RESID 50 (C): H 9.389 9.389 9.481 -0.092 RESID 51 (S): N 115.213 115.213 116.627 -1.414 RESID 51 (S): HA 5.016 5.016 4.690 0.326 RESID 51 (S): CA 58.118 58.118 57.922 0.196 RESID 51 (S): CB 64.457 64.457 62.965 1.492 RESID 51 (S): H 9.290 9.290 8.613 0.677 RESID 52 (T): N 112.156 112.156 118.534 -6.378 RESID 52 (T): HA 4.692 4.692 4.482 0.210 RESID 52 (T): CA 59.835 59.835 61.127 -1.292 RESID 52 (T): CB 71.872 71.872 71.096 0.776 RESID 52 (T): H 7.624 7.624 7.388 0.236 RESID 53 (D): N 119.869 119.869 121.655 -1.786 RESID 53 (D): HA 4.970 4.970 4.455 0.515 RESID 53 (D): CA 55.485 55.485 54.949 0.536 RESID 53 (D): CB 40.722 40.722 40.898 -0.176 RESID 53 (D): H 8.410 8.410 8.651 -0.241 RESID 54 (R): N 111.677 111.677 117.129 -5.452 RESID 54 (R): HA 3.185 3.185 3.652 -0.467 RESID 54 (R): CA 57.962 57.962 57.548 0.414 RESID 54 (R): CB 28.429 28.429 27.285 1.144 RESID 54 (R): H 9.306 9.306 8.599 0.707 RESID 55 (C): HA 4.561 4.561 4.394 0.167 RESID 55 (C): CA 57.814 57.814 59.918 -2.104 RESID 55 (C): CB 46.236 46.236 27.224 19.012 RESID 55 (C): H 7.995 7.995 7.876 0.119 RESID 56 (N): N 121.881 121.881 119.691 2.190 RESID 56 (N): HA 4.810 4.810 4.568 0.242 RESID 56 (N): CA 52.366 52.366 52.579 -0.213 RESID 56 (N): CB 37.837 37.837 36.391 1.446 RESID 56 (N): H 8.755 8.755 8.734 0.021 N HA C CA CB H RESID 3 (C): -2.706 0.387 ----- -6.809 9.909 -0.613 RESID 4 (F): -1.250 -0.304 ----- ----- 2.492 0.264 RESID 5 (Q): -2.451 0.029 ----- -2.029 2.431 1.468 RESID 6 (H): 4.622 -0.264 ----- 1.744 -1.963 1.120 RESID 7 (G): -5.432 ----- ----- 0.689 ----- -0.266 RESID 8 (K): -0.901 -0.074 ----- ----- 0.627 -0.191 RESID 9 (V): 0.348 0.103 ----- 0.169 -4.500 0.069 RESID 10 (V): -0.143 -0.094 ----- 0.658 -1.000 0.128 RESID 11 (T): -1.368 -0.172 ----- 0.054 -0.324 0.441 RESID 12 (C): 0.649 0.250 ----- -5.631 11.534 0.279 RESID 13 (H): -2.079 0.118 ----- ----- -1.774 0.434 RESID 14 (R): 1.071 -0.027 ----- 1.788 0.588 0.724 RESID 15 (D): 2.656 -0.113 ----- -2.043 -2.256 1.056 RESID 16 (M): 0.360 -0.110 ----- 0.468 0.525 0.200 RESID 17 (K): -1.527 0.055 ----- -0.867 -0.019 -0.940 RESID 18 (F): -1.580 0.123 ----- 0.492 0.090 -0.029 RESID 19 (C): -6.010 0.546 ----- -5.543 11.398 -0.014 RESID 20 (Y): 7.700 0.739 ----- 0.628 2.663 -0.353 RESID 21 (H): -0.789 0.429 ----- 0.468 0.084 -0.592 RESID 22 (N): 0.121 0.441 ----- 0.291 -0.050 0.945 RESID 23 (T): -2.993 -0.515 ----- -2.304 -1.347 1.215 RESID 24 (G): 1.549 ----- ----- 0.617 ----- 0.290 RESID 25 (M): -0.608 0.130 ----- -0.000 -0.322 0.050 RESID 26 (P): ----- -0.019 ----- 0.604 0.679 ----- RESID 27 (F): -5.643 -0.053 ----- 1.139 -3.318 0.119 RESID 28 (R): -2.624 -0.260 ----- -0.086 -0.278 -0.517 RESID 29 (N): 0.466 0.183 ----- -0.424 0.459 -0.536 RESID 30 (L): 0.325 -0.165 ----- 0.682 0.580 0.344 RESID 31 (K): -5.563 -0.157 ----- 0.852 -0.734 -0.176 RESID 32 (L): -4.968 -0.140 ----- 0.221 0.075 -0.676 RESID 33 (I): -4.085 -0.056 ----- 0.548 1.333 -0.136 RESID 34 (L): -0.134 0.087 ----- ----- 0.937 0.433 RESID 35 (Q): 1.213 -0.589 ----- 7.014 3.053 -0.276 RESID 36 (G): -2.616 ----- ----- 2.552 ----- -1.144 RESID 37 (C): 5.993 0.471 ----- -2.048 19.656 -0.191 RESID 38 (S): -4.125 -0.035 ----- 2.166 -0.149 0.359 RESID 39 (S): -1.790 -0.100 ----- 1.558 0.163 0.177 RESID 40 (S): 0.400 -0.258 ----- -1.274 -1.181 0.235 RESID 41 (C): 5.386 -0.097 ----- -0.542 10.382 -0.108 RESID 42 (S): -0.088 -0.021 ----- 2.613 -0.082 -0.217 RESID 43 (E): -9.528 0.379 ----- 0.316 0.611 0.118 RESID 44 (T): 0.469 0.022 ----- ----- 0.831 1.137 RESID 45 (E): 8.006 -0.171 ----- 1.551 -3.210 0.136 RESID 46 (N): ----- 0.329 ----- -0.892 0.824 -0.063 RESID 47 (N): 2.532 0.338 ----- 1.167 2.523 0.221 RESID 48 (K): -2.311 0.129 ----- ----- -0.658 -0.377 RESID 49 (C): -2.573 0.170 ----- -4.595 16.547 0.282 RESID 50 (C): -4.679 0.243 ----- -1.272 15.600 -0.092 RESID 51 (S): -1.414 0.326 ----- 0.196 1.492 0.677 RESID 52 (T): -6.378 0.210 ----- -1.292 0.776 0.236 RESID 53 (D): -1.786 0.515 ----- 0.536 -0.176 -0.241 RESID 54 (R): -5.452 -0.467 ----- 0.414 1.144 0.707 RESID 55 (C): ----- 0.167 ----- -2.104 19.012 0.119 RESID 56 (N): 2.190 0.242 ----- -0.213 1.446 0.021 DATA CS_STAT_INFO N RMS: 3.654 ppm Count: 52 Average Difference: 0.868 +/- 3.584 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 58 Average Difference: -0.047 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.237 ppm Count: 49 Average Difference: 0.164 +/- 2.254 ppm DATA CS_STAT_INFO CB RMS: 5.969 ppm Count: 52 Average Difference: -2.185 +/- 5.609 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 54 Average Difference: -0.118 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.443 4.909 RESID 2 (K): HA 5.390 5.390 5.359 0.031 RESID 2 (K): CA 54.402 54.402 54.511 -0.109 RESID 2 (K): CB 29.734 29.734 32.791 -3.057 RESID 2 (K): H 8.381 8.381 9.368 -0.987 RESID 3 (C): N 117.974 117.974 120.963 -2.989 RESID 3 (C): HA 4.959 4.959 4.573 0.386 RESID 3 (C): CA 51.272 51.272 58.363 -7.091 RESID 3 (C): CB 42.039 42.039 32.244 9.795 RESID 3 (C): H 8.394 8.394 8.575 -0.181 RESID 4 (F): N 120.016 120.016 121.618 -1.602 RESID 4 (F): HA 4.606 4.606 4.811 -0.205 RESID 4 (F): CB 39.719 39.719 37.055 2.664 RESID 4 (F): H 9.550 9.550 9.312 0.238 RESID 5 (Q): N 120.517 120.517 121.799 -1.282 RESID 5 (Q): HA 4.422 4.422 4.391 0.031 RESID 5 (Q): CA 56.003 56.003 57.558 -1.555 RESID 5 (Q): CB 32.594 32.594 29.832 2.761 RESID 5 (Q): H 9.406 9.406 8.061 1.345 RESID 6 (H): N 118.478 118.478 118.062 0.416 RESID 6 (H): HA 4.478 4.478 4.646 -0.168 RESID 6 (H): CA 56.627 56.627 55.952 0.675 RESID 6 (H): CB 27.976 27.976 30.753 -2.777 RESID 6 (H): H 8.827 8.827 7.719 1.108 RESID 7 (G): N 103.072 103.072 108.097 -5.025 RESID 7 (G): CA 45.924 45.924 45.680 0.244 RESID 7 (G): H 8.440 8.440 8.620 -0.180 RESID 8 (K): N 119.909 119.909 120.585 -0.676 RESID 8 (K): HA 4.828 4.828 4.870 -0.042 RESID 8 (K): CB 35.493 35.493 34.328 1.165 RESID 8 (K): H 7.703 7.703 8.027 -0.324 RESID 9 (V): N 122.232 122.232 123.461 -1.229 RESID 9 (V): HA 3.812 3.812 3.523 0.289 RESID 9 (V): CA 63.286 63.286 63.236 0.050 RESID 9 (V): CB 26.812 26.812 30.801 -3.989 RESID 9 (V): H 8.552 8.552 8.320 0.232 RESID 10 (V): N 123.963 123.963 124.446 -0.483 RESID 10 (V): HA 4.606 4.606 4.623 -0.017 RESID 10 (V): CA 60.392 60.392 59.241 1.151 RESID 10 (V): CB 34.782 34.782 35.547 -0.765 RESID 10 (V): H 8.920 8.920 8.556 0.364 RESID 11 (T): N 118.572 118.572 119.409 -0.837 RESID 11 (T): HA 4.443 4.443 4.438 0.005 RESID 11 (T): CA 62.719 62.719 62.886 -0.167 RESID 11 (T): CB 68.689 68.689 67.741 0.948 RESID 11 (T): H 8.517 8.517 8.171 0.346 RESID 12 (C): N 126.835 126.835 126.272 0.563 RESID 12 (C): HA 4.671 4.671 4.474 0.197 RESID 12 (C): CA 53.036 53.036 58.931 -5.895 RESID 12 (C): CB 38.892 38.892 27.795 11.097 RESID 12 (C): H 8.970 8.970 8.629 0.341 RESID 13 (H): N 121.091 121.091 123.363 -2.272 RESID 13 (H): HA 4.649 4.649 4.463 0.186 RESID 13 (H): CB 29.498 29.498 31.747 -2.249 RESID 13 (H): H 9.015 9.015 8.579 0.436 RESID 14 (R): N 120.872 120.872 121.599 -0.727 RESID 14 (R): HA 4.043 4.043 3.964 0.079 RESID 14 (R): CA 58.962 58.962 58.384 0.578 RESID 14 (R): CB 30.014 30.014 29.648 0.365 RESID 14 (R): H 8.689 8.689 8.127 0.562 RESID 15 (D): N 121.233 121.233 118.099 3.134 RESID 15 (D): HA 4.503 4.503 4.715 -0.212 RESID 15 (D): CA 54.306 54.306 55.240 -0.934 RESID 15 (D): CB 39.107 39.107 41.694 -2.587 RESID 15 (D): H 8.907 8.907 7.910 0.997 RESID 16 (M): N 119.073 119.073 119.028 0.045 RESID 16 (M): HA 4.415 4.415 4.536 -0.121 RESID 16 (M): CA 55.995 55.995 55.279 0.716 RESID 16 (M): CB 32.662 32.662 31.146 1.516 RESID 16 (M): H 7.811 7.811 7.673 0.138 RESID 17 (K): N 120.187 120.187 122.362 -2.175 RESID 17 (K): HA 4.267 4.267 4.162 0.105 RESID 17 (K): CA 55.889 55.889 57.133 -1.244 RESID 17 (K): CB 34.106 34.106 33.315 0.791 RESID 17 (K): H 7.763 7.763 8.264 -0.501 RESID 18 (F): N 115.631 115.631 116.305 -0.674 RESID 18 (F): HA 5.113 5.113 5.124 -0.011 RESID 18 (F): CA 56.971 56.971 56.166 0.805 RESID 18 (F): CB 43.018 43.018 42.870 0.149 RESID 18 (F): H 8.252 8.252 7.927 0.325 RESID 19 (C): N 115.508 115.508 120.317 -4.809 RESID 19 (C): HA 6.002 6.002 5.287 0.715 RESID 19 (C): CA 52.258 52.258 58.040 -5.782 RESID 19 (C): CB 38.627 38.627 27.902 10.725 RESID 19 (C): H 9.343 9.343 9.386 -0.043 RESID 20 (Y): N 128.934 128.934 118.735 10.199 RESID 20 (Y): HA 6.207 6.207 5.952 0.255 RESID 20 (Y): CA 55.701 55.701 54.893 0.808 RESID 20 (Y): CB 43.184 43.184 41.613 1.571 RESID 20 (Y): H 8.871 8.871 9.255 -0.384 RESID 21 (H): N 122.079 122.079 123.288 -1.209 RESID 21 (H): HA 5.283 5.283 5.032 0.251 RESID 21 (H): CA 54.713 54.713 54.269 0.444 RESID 21 (H): CB 31.719 31.719 31.994 -0.275 RESID 21 (H): H 8.797 8.797 9.093 -0.296 RESID 22 (N): N 128.444 128.444 128.375 0.069 RESID 22 (N): HA 5.846 5.846 5.135 0.711 RESID 22 (N): CA 52.512 52.512 51.896 0.616 RESID 22 (N): CB 40.821 40.821 39.498 1.323 RESID 22 (N): H 9.823 9.823 9.192 0.631 RESID 23 (T): N 116.691 116.691 119.091 -2.400 RESID 23 (T): HA 4.604 4.604 3.871 0.733 RESID 23 (T): CA 57.003 57.003 64.062 -7.059 RESID 23 (T): CB 69.344 69.344 69.367 -0.023 RESID 23 (T): H 8.561 8.561 8.691 -0.130 RESID 24 (G): N 110.763 110.763 109.862 0.901 RESID 24 (G): CA 44.993 44.993 44.849 0.144 RESID 24 (G): H 8.608 8.608 8.443 0.165 RESID 25 (M): N 120.520 120.520 121.491 -0.971 RESID 25 (M): HA 4.818 4.818 4.467 0.351 RESID 25 (M): CA 53.892 53.892 52.282 1.610 RESID 25 (M): CB 32.399 32.399 31.752 0.647 RESID 25 (M): H 8.418 8.418 8.119 0.299 RESID 26 (P): HA 4.377 4.377 4.264 0.113 RESID 26 (P): CA 63.841 63.841 63.026 0.814 RESID 26 (P): CB 31.750 31.750 31.253 0.496 RESID 27 (F): N 118.056 118.056 122.909 -4.853 RESID 27 (F): HA 4.625 4.625 4.726 -0.101 RESID 27 (F): CA 57.332 57.332 56.566 0.766 RESID 27 (F): CB 39.701 39.701 41.678 -1.977 RESID 27 (F): H 7.988 7.988 8.134 -0.146 RESID 28 (R): N 121.294 121.294 124.307 -3.013 RESID 28 (R): HA 4.059 4.059 4.450 -0.391 RESID 28 (R): CA 57.142 57.142 56.431 0.711 RESID 28 (R): CB 29.711 29.711 30.730 -1.019 RESID 28 (R): H 8.333 8.333 8.877 -0.544 RESID 29 (N): N 116.243 116.243 118.984 -2.741 RESID 29 (N): HA 4.596 4.596 4.382 0.214 RESID 29 (N): CA 53.795 53.795 53.905 -0.110 RESID 29 (N): CB 38.239 38.239 38.317 -0.078 RESID 29 (N): H 8.356 8.356 8.956 -0.600 RESID 30 (L): N 121.660 121.660 119.852 1.808 RESID 30 (L): HA 4.445 4.445 4.565 -0.120 RESID 30 (L): CA 55.203 55.203 55.163 0.040 RESID 30 (L): CB 42.982 42.982 44.525 -1.543 RESID 30 (L): H 8.028 8.028 7.551 0.477 RESID 31 (K): N 120.928 120.928 125.452 -4.524 RESID 31 (K): HA 4.378 4.378 4.589 -0.211 RESID 31 (K): CA 56.271 56.271 54.719 1.552 RESID 31 (K): CB 32.230 32.230 32.162 0.068 RESID 31 (K): H 8.306 8.306 8.493 -0.187 RESID 32 (L): N 122.843 122.843 126.547 -3.704 RESID 32 (L): HA 4.446 4.446 4.500 -0.054 RESID 32 (L): CA 54.484 54.484 54.716 -0.232 RESID 32 (L): CB 43.404 43.404 42.073 1.331 RESID 32 (L): H 8.027 8.027 8.756 -0.729 RESID 33 (I): N 123.311 123.311 127.576 -4.265 RESID 33 (I): HA 4.383 4.383 4.423 -0.040 RESID 33 (I): CA 60.595 60.595 59.763 0.832 RESID 33 (I): CB 38.303 38.303 38.309 -0.007 RESID 33 (I): H 8.327 8.327 8.347 -0.020 RESID 34 (L): N 128.669 128.669 128.559 0.110 RESID 34 (L): HA 4.794 4.794 4.789 0.005 RESID 34 (L): CB 42.873 42.873 42.412 0.461 RESID 34 (L): H 8.880 8.880 8.713 0.167 RESID 35 (Q): N 121.600 121.600 121.249 0.351 RESID 35 (Q): HA 4.588 4.588 5.197 -0.609 RESID 35 (Q): CA 61.390 61.390 54.387 7.003 RESID 35 (Q): CB 33.866 33.866 30.885 2.981 RESID 35 (Q): H 8.210 8.210 8.298 -0.088 RESID 36 (G): N 106.726 106.726 109.323 -2.597 RESID 36 (G): CA 45.878 45.878 44.004 1.874 RESID 36 (G): H 6.121 6.121 7.202 -1.081 RESID 37 (C): N 124.584 124.584 118.083 6.501 RESID 37 (C): HA 5.874 5.874 5.343 0.531 RESID 37 (C): CA 55.955 55.955 58.348 -2.393 RESID 37 (C): CB 48.202 48.202 30.034 18.168 RESID 37 (C): H 8.505 8.505 8.332 0.173 RESID 38 (S): N 115.036 115.036 118.265 -3.229 RESID 38 (S): HA 4.980 4.980 5.060 -0.080 RESID 38 (S): CA 58.792 58.792 56.568 2.224 RESID 38 (S): CB 65.971 65.971 65.766 0.205 RESID 38 (S): H 9.749 9.749 9.420 0.329 RESID 39 (S): N 117.276 117.276 122.365 -5.089 RESID 39 (S): HA 4.827 4.827 4.973 -0.146 RESID 39 (S): CA 60.040 60.040 60.636 -0.596 RESID 39 (S): CB 63.784 63.784 64.082 -0.298 RESID 39 (S): H 9.161 9.161 9.027 0.134 RESID 40 (S): N 115.041 115.041 115.033 0.008 RESID 40 (S): HA 4.660 4.660 4.754 -0.094 RESID 40 (S): CA 55.868 55.868 58.001 -2.133 RESID 40 (S): CB 64.868 64.868 64.789 0.079 RESID 40 (S): H 7.911 7.911 7.710 0.201 RESID 41 (C): N 124.146 124.146 123.856 0.290 RESID 41 (C): HA 4.309 4.309 4.399 -0.090 RESID 41 (C): CA 57.567 57.567 57.770 -0.203 RESID 41 (C): CB 40.000 40.000 28.855 11.145 RESID 41 (C): H 8.067 8.067 8.155 -0.088 RESID 42 (S): N 118.590 118.590 122.056 -3.466 RESID 42 (S): HA 4.611 4.611 4.413 0.198 RESID 42 (S): CA 59.020 59.020 57.453 1.567 RESID 42 (S): CB 64.112 64.112 63.820 0.292 RESID 42 (S): H 8.491 8.491 8.543 -0.052 RESID 43 (E): N 118.830 118.830 128.096 -9.266 RESID 43 (E): HA 4.649 4.649 4.008 0.641 RESID 43 (E): CA 56.856 56.856 57.358 -0.502 RESID 43 (E): CB 29.206 29.206 28.876 0.330 RESID 43 (E): H 8.861 8.861 8.760 0.101 RESID 44 (T): N 117.954 117.954 116.870 1.084 RESID 44 (T): HA 4.619 4.619 4.662 -0.043 RESID 44 (T): CB 72.341 72.341 70.955 1.386 RESID 44 (T): H 9.030 9.030 8.481 0.549 RESID 45 (E): N 127.100 127.100 120.187 6.913 RESID 45 (E): HA 4.094 4.094 4.121 -0.027 RESID 45 (E): CA 58.934 58.934 58.765 0.169 RESID 45 (E): CB 27.009 27.009 29.395 -2.386 RESID 45 (E): H 8.837 8.837 8.817 0.020 RESID 46 (N): HA 4.902 4.902 4.453 0.449 RESID 46 (N): CA 53.244 53.244 54.966 -1.722 RESID 46 (N): CB 40.053 40.053 38.657 1.396 RESID 46 (N): H 8.018 8.018 8.200 -0.182 RESID 47 (N): N 120.765 120.765 119.102 1.663 RESID 47 (N): HA 5.362 5.362 5.067 0.295 RESID 47 (N): CA 53.979 53.979 52.378 1.601 RESID 47 (N): CB 41.749 41.749 39.863 1.886 RESID 47 (N): H 7.835 7.835 8.126 -0.291 RESID 48 (K): N 123.576 123.576 128.679 -5.103 RESID 48 (K): HA 4.842 4.842 4.791 0.051 RESID 48 (K): CB 34.398 34.398 33.638 0.760 RESID 48 (K): H 8.548 8.548 8.684 -0.136 RESID 49 (C): N 116.141 116.141 124.962 -8.821 RESID 49 (C): HA 5.553 5.553 5.659 -0.106 RESID 49 (C): CA 53.386 53.386 57.407 -4.021 RESID 49 (C): CB 44.935 44.935 27.206 17.729 RESID 49 (C): H 8.873 8.873 8.655 0.218 RESID 50 (C): N 118.484 118.484 121.476 -2.992 RESID 50 (C): HA 5.265 5.265 4.999 0.266 RESID 50 (C): CA 55.983 55.983 57.219 -1.236 RESID 50 (C): CB 46.111 46.111 31.218 14.893 RESID 50 (C): H 9.389 9.389 9.513 -0.124 RESID 51 (S): N 115.213 115.213 117.113 -1.900 RESID 51 (S): HA 5.016 5.016 4.763 0.253 RESID 51 (S): CA 58.118 58.118 57.125 0.993 RESID 51 (S): CB 64.457 64.457 62.178 2.279 RESID 51 (S): H 9.290 9.290 8.685 0.605 RESID 52 (T): N 112.156 112.156 118.005 -5.849 RESID 52 (T): HA 4.692 4.692 4.440 0.252 RESID 52 (T): CA 59.835 59.835 61.492 -1.657 RESID 52 (T): CB 71.872 71.872 71.762 0.110 RESID 52 (T): H 7.624 7.624 7.751 -0.127 RESID 53 (D): N 119.869 119.869 123.585 -3.716 RESID 53 (D): HA 4.970 4.970 4.432 0.538 RESID 53 (D): CA 55.485 55.485 56.113 -0.628 RESID 53 (D): CB 40.722 40.722 40.927 -0.205 RESID 53 (D): H 8.410 8.410 8.533 -0.123 RESID 54 (R): N 111.677 111.677 117.229 -5.552 RESID 54 (R): HA 3.185 3.185 3.731 -0.546 RESID 54 (R): CA 57.962 57.962 57.626 0.336 RESID 54 (R): CB 28.429 28.429 27.158 1.271 RESID 54 (R): H 9.306 9.306 8.560 0.746 RESID 55 (C): HA 4.561 4.561 4.470 0.091 RESID 55 (C): CA 57.814 57.814 59.706 -1.892 RESID 55 (C): CB 46.236 46.236 26.667 19.569 RESID 55 (C): H 7.995 7.995 7.972 0.023 RESID 56 (N): N 121.881 121.881 118.001 3.880 RESID 56 (N): HA 4.810 4.810 4.701 0.109 RESID 56 (N): CA 52.366 52.366 52.781 -0.415 RESID 56 (N): CB 37.837 37.837 36.984 0.853 RESID 56 (N): H 8.755 8.755 8.624 0.131 N HA C CA CB H RESID 3 (C): -2.989 0.386 ----- -7.091 9.795 -0.181 RESID 4 (F): -1.602 -0.205 ----- ----- 2.664 0.238 RESID 5 (Q): -1.282 0.031 ----- -1.555 2.761 1.345 RESID 6 (H): 0.416 -0.168 ----- 0.675 -2.777 1.108 RESID 7 (G): -5.025 ----- ----- 0.244 ----- -0.180 RESID 8 (K): -0.676 -0.042 ----- ----- 1.165 -0.324 RESID 9 (V): -1.229 0.289 ----- 0.050 -3.989 0.232 RESID 10 (V): -0.483 -0.017 ----- 1.151 -0.765 0.364 RESID 11 (T): -0.837 0.005 ----- -0.167 0.948 0.346 RESID 12 (C): 0.563 0.197 ----- -5.895 11.097 0.341 RESID 13 (H): -2.272 0.186 ----- ----- -2.249 0.436 RESID 14 (R): -0.727 0.079 ----- 0.578 0.365 0.562 RESID 15 (D): 3.134 -0.212 ----- -0.934 -2.587 0.997 RESID 16 (M): 0.045 -0.121 ----- 0.716 1.516 0.138 RESID 17 (K): -2.175 0.105 ----- -1.244 0.791 -0.501 RESID 18 (F): -0.674 -0.011 ----- 0.805 0.149 0.325 RESID 19 (C): -4.809 0.715 ----- -5.782 10.725 -0.043 RESID 20 (Y): 10.199 0.255 ----- 0.808 1.571 -0.384 RESID 21 (H): -1.209 0.251 ----- 0.444 -0.275 -0.296 RESID 22 (N): 0.069 0.711 ----- 0.616 1.323 0.631 RESID 23 (T): -2.400 0.733 ----- -7.059 -0.023 -0.130 RESID 24 (G): 0.901 ----- ----- 0.144 ----- 0.165 RESID 25 (M): -0.971 0.351 ----- 1.610 0.647 0.299 RESID 26 (P): ----- 0.113 ----- 0.814 0.496 ----- RESID 27 (F): -4.853 -0.101 ----- 0.766 -1.977 -0.146 RESID 28 (R): -3.013 -0.391 ----- 0.711 -1.019 -0.544 RESID 29 (N): -2.741 0.214 ----- -0.110 -0.078 -0.600 RESID 30 (L): 1.808 -0.120 ----- 0.040 -1.543 0.477 RESID 31 (K): -4.524 -0.211 ----- 1.552 0.068 -0.187 RESID 32 (L): -3.704 -0.054 ----- -0.232 1.331 -0.729 RESID 33 (I): -4.265 -0.040 ----- 0.832 -0.007 -0.020 RESID 34 (L): 0.110 0.005 ----- ----- 0.461 0.167 RESID 35 (Q): 0.351 -0.609 ----- 7.003 2.981 -0.088 RESID 36 (G): -2.597 ----- ----- 1.874 ----- -1.081 RESID 37 (C): 6.501 0.531 ----- -2.393 18.168 0.173 RESID 38 (S): -3.229 -0.080 ----- 2.224 0.205 0.329 RESID 39 (S): -5.089 -0.146 ----- -0.596 -0.298 0.134 RESID 40 (S): 0.008 -0.094 ----- -2.133 0.079 0.201 RESID 41 (C): 0.290 -0.090 ----- -0.203 11.145 -0.088 RESID 42 (S): -3.466 0.198 ----- 1.567 0.292 -0.052 RESID 43 (E): -9.266 0.641 ----- -0.502 0.330 0.101 RESID 44 (T): 1.084 -0.043 ----- ----- 1.386 0.549 RESID 45 (E): 6.913 -0.027 ----- 0.169 -2.386 0.020 RESID 46 (N): ----- 0.449 ----- -1.722 1.396 -0.182 RESID 47 (N): 1.663 0.295 ----- 1.601 1.886 -0.291 RESID 48 (K): -5.103 0.051 ----- ----- 0.760 -0.136 RESID 49 (C): -8.821 -0.106 ----- -4.021 17.729 0.218 RESID 50 (C): -2.992 0.266 ----- -1.236 14.893 -0.124 RESID 51 (S): -1.900 0.253 ----- 0.993 2.279 0.605 RESID 52 (T): -5.849 0.252 ----- -1.657 0.110 -0.127 RESID 53 (D): -3.716 0.538 ----- -0.628 -0.205 -0.123 RESID 54 (R): -5.552 -0.546 ----- 0.336 1.271 0.746 RESID 55 (C): ----- 0.091 ----- -1.892 19.569 0.023 RESID 56 (N): 3.880 0.109 ----- -0.415 0.853 0.131 DATA CS_STAT_INFO N RMS: 3.833 ppm Count: 52 Average Difference: 1.292 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 58 Average Difference: -0.111 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.422 ppm Count: 49 Average Difference: 0.393 +/- 2.414 ppm DATA CS_STAT_INFO CB RMS: 5.912 ppm Count: 52 Average Difference: -2.307 +/- 5.497 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 54 Average Difference: -0.071 +/- 0.464 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 122.249 4.103 RESID 2 (K): HA 5.390 5.390 5.145 0.245 RESID 2 (K): CA 54.402 54.402 54.721 -0.319 RESID 2 (K): CB 29.734 29.734 33.370 -3.636 RESID 2 (K): H 8.381 8.381 8.222 0.159 RESID 3 (C): N 117.974 117.974 120.862 -2.888 RESID 3 (C): HA 4.959 4.959 4.492 0.467 RESID 3 (C): CA 51.272 51.272 58.327 -7.055 RESID 3 (C): CB 42.039 42.039 32.253 9.786 RESID 3 (C): H 8.394 8.394 9.080 -0.686 RESID 4 (F): N 120.016 120.016 121.140 -1.124 RESID 4 (F): HA 4.606 4.606 5.073 -0.467 RESID 4 (F): CB 39.719 39.719 37.230 2.489 RESID 4 (F): H 9.550 9.550 9.192 0.358 RESID 5 (Q): N 120.517 120.517 123.202 -2.685 RESID 5 (Q): HA 4.422 4.422 4.029 0.393 RESID 5 (Q): CA 56.003 56.003 58.140 -2.137 RESID 5 (Q): CB 32.594 32.594 29.580 3.014 RESID 5 (Q): H 9.406 9.406 7.971 1.435 RESID 6 (H): N 118.478 118.478 114.055 4.423 RESID 6 (H): HA 4.478 4.478 4.681 -0.203 RESID 6 (H): CA 56.627 56.627 56.449 0.178 RESID 6 (H): CB 27.976 27.976 30.594 -2.618 RESID 6 (H): H 8.827 8.827 7.773 1.054 RESID 7 (G): N 103.072 103.072 107.436 -4.364 RESID 7 (G): CA 45.924 45.924 45.327 0.597 RESID 7 (G): H 8.440 8.440 8.305 0.135 RESID 8 (K): N 119.909 119.909 120.263 -0.354 RESID 8 (K): HA 4.828 4.828 4.846 -0.018 RESID 8 (K): CB 35.493 35.493 35.068 0.425 RESID 8 (K): H 7.703 7.703 7.784 -0.081 RESID 9 (V): N 122.232 122.232 123.172 -0.940 RESID 9 (V): HA 3.812 3.812 3.799 0.013 RESID 9 (V): CA 63.286 63.286 63.092 0.194 RESID 9 (V): CB 26.812 26.812 30.722 -3.910 RESID 9 (V): H 8.552 8.552 8.580 -0.028 RESID 10 (V): N 123.963 123.963 123.910 0.053 RESID 10 (V): HA 4.606 4.606 4.757 -0.151 RESID 10 (V): CA 60.392 60.392 59.389 1.003 RESID 10 (V): CB 34.782 34.782 35.495 -0.713 RESID 10 (V): H 8.920 8.920 8.648 0.272 RESID 11 (T): N 118.572 118.572 119.333 -0.761 RESID 11 (T): HA 4.443 4.443 4.568 -0.125 RESID 11 (T): CA 62.719 62.719 62.858 -0.139 RESID 11 (T): CB 68.689 68.689 68.821 -0.132 RESID 11 (T): H 8.517 8.517 8.238 0.279 RESID 12 (C): N 126.835 126.835 125.793 1.042 RESID 12 (C): HA 4.671 4.671 4.370 0.301 RESID 12 (C): CA 53.036 53.036 58.673 -5.637 RESID 12 (C): CB 38.892 38.892 27.589 11.303 RESID 12 (C): H 8.970 8.970 8.677 0.293 RESID 13 (H): N 121.091 121.091 121.324 -0.233 RESID 13 (H): HA 4.649 4.649 4.514 0.135 RESID 13 (H): CB 29.498 29.498 31.358 -1.860 RESID 13 (H): H 9.015 9.015 8.519 0.496 RESID 14 (R): N 120.872 120.872 122.013 -1.141 RESID 14 (R): HA 4.043 4.043 4.118 -0.075 RESID 14 (R): CA 58.962 58.962 57.908 1.054 RESID 14 (R): CB 30.014 30.014 29.767 0.246 RESID 14 (R): H 8.689 8.689 8.114 0.575 RESID 15 (D): N 121.233 121.233 118.225 3.008 RESID 15 (D): HA 4.503 4.503 4.902 -0.399 RESID 15 (D): CA 54.306 54.306 54.227 0.079 RESID 15 (D): CB 39.107 39.107 42.694 -3.587 RESID 15 (D): H 8.907 8.907 8.165 0.742 RESID 16 (M): N 119.073 119.073 119.429 -0.356 RESID 16 (M): HA 4.415 4.415 4.612 -0.197 RESID 16 (M): CA 55.995 55.995 54.898 1.097 RESID 16 (M): CB 32.662 32.662 32.245 0.417 RESID 16 (M): H 7.811 7.811 7.798 0.013 RESID 17 (K): N 120.187 120.187 123.791 -3.604 RESID 17 (K): HA 4.267 4.267 4.283 -0.016 RESID 17 (K): CA 55.889 55.889 56.462 -0.573 RESID 17 (K): CB 34.106 34.106 34.543 -0.437 RESID 17 (K): H 7.763 7.763 8.491 -0.728 RESID 18 (F): N 115.631 115.631 117.221 -1.590 RESID 18 (F): HA 5.113 5.113 5.086 0.027 RESID 18 (F): CA 56.971 56.971 56.430 0.541 RESID 18 (F): CB 43.018 43.018 42.990 0.028 RESID 18 (F): H 8.252 8.252 8.365 -0.113 RESID 19 (C): N 115.508 115.508 120.210 -4.702 RESID 19 (C): HA 6.002 6.002 5.189 0.813 RESID 19 (C): CA 52.258 52.258 58.024 -5.766 RESID 19 (C): CB 38.627 38.627 28.104 10.523 RESID 19 (C): H 9.343 9.343 9.445 -0.102 RESID 20 (Y): N 128.934 128.934 119.013 9.921 RESID 20 (Y): HA 6.207 6.207 5.759 0.448 RESID 20 (Y): CA 55.701 55.701 54.875 0.826 RESID 20 (Y): CB 43.184 43.184 41.278 1.906 RESID 20 (Y): H 8.871 8.871 9.110 -0.238 RESID 21 (H): N 122.079 122.079 122.831 -0.752 RESID 21 (H): HA 5.283 5.283 4.914 0.369 RESID 21 (H): CA 54.713 54.713 54.377 0.336 RESID 21 (H): CB 31.719 31.719 32.196 -0.477 RESID 21 (H): H 8.797 8.797 9.375 -0.578 RESID 22 (N): N 128.444 128.444 127.875 0.569 RESID 22 (N): HA 5.846 5.846 5.180 0.666 RESID 22 (N): CA 52.512 52.512 51.912 0.600 RESID 22 (N): CB 40.821 40.821 39.709 1.113 RESID 22 (N): H 9.823 9.823 8.912 0.911 RESID 23 (T): N 116.691 116.691 117.836 -1.145 RESID 23 (T): HA 4.604 4.604 4.056 0.548 RESID 23 (T): CA 57.003 57.003 64.272 -7.269 RESID 23 (T): CB 69.344 69.344 69.376 -0.032 RESID 23 (T): H 8.561 8.561 8.301 0.260 RESID 24 (G): N 110.763 110.763 111.466 -0.703 RESID 24 (G): CA 44.993 44.993 45.280 -0.287 RESID 24 (G): H 8.608 8.608 8.462 0.146 RESID 25 (M): N 120.520 120.520 122.714 -2.194 RESID 25 (M): HA 4.818 4.818 4.657 0.161 RESID 25 (M): CA 53.892 53.892 52.475 1.417 RESID 25 (M): CB 32.399 32.399 33.818 -1.419 RESID 25 (M): H 8.418 8.418 8.188 0.230 RESID 26 (P): HA 4.377 4.377 4.497 -0.120 RESID 26 (P): CA 63.841 63.841 62.591 1.250 RESID 26 (P): CB 31.750 31.750 31.842 -0.092 RESID 27 (F): N 118.056 118.056 123.834 -5.778 RESID 27 (F): HA 4.625 4.625 4.782 -0.157 RESID 27 (F): CA 57.332 57.332 56.506 0.826 RESID 27 (F): CB 39.701 39.701 42.035 -2.334 RESID 27 (F): H 7.988 7.988 8.027 -0.039 RESID 28 (R): N 121.294 121.294 123.842 -2.548 RESID 28 (R): HA 4.059 4.059 4.235 -0.176 RESID 28 (R): CA 57.142 57.142 57.703 -0.561 RESID 28 (R): CB 29.711 29.711 30.286 -0.575 RESID 28 (R): H 8.333 8.333 8.998 -0.665 RESID 29 (N): N 116.243 116.243 116.106 0.137 RESID 29 (N): HA 4.596 4.596 4.398 0.198 RESID 29 (N): CA 53.795 53.795 54.097 -0.302 RESID 29 (N): CB 38.239 38.239 37.699 0.540 RESID 29 (N): H 8.356 8.356 8.892 -0.536 RESID 30 (L): N 121.660 121.660 119.979 1.681 RESID 30 (L): HA 4.445 4.445 4.631 -0.186 RESID 30 (L): CA 55.203 55.203 55.149 0.054 RESID 30 (L): CB 42.982 42.982 43.728 -0.746 RESID 30 (L): H 8.028 8.028 7.720 0.308 RESID 31 (K): N 120.928 120.928 126.781 -5.853 RESID 31 (K): HA 4.378 4.378 4.385 -0.007 RESID 31 (K): CA 56.271 56.271 55.698 0.573 RESID 31 (K): CB 32.230 32.230 32.092 0.138 RESID 31 (K): H 8.306 8.306 8.448 -0.142 RESID 32 (L): N 122.843 122.843 127.134 -4.291 RESID 32 (L): HA 4.446 4.446 4.366 0.080 RESID 32 (L): CA 54.484 54.484 54.831 -0.347 RESID 32 (L): CB 43.404 43.404 42.528 0.876 RESID 32 (L): H 8.027 8.027 8.309 -0.282 RESID 33 (I): N 123.311 123.311 127.858 -4.547 RESID 33 (I): HA 4.383 4.383 4.403 -0.020 RESID 33 (I): CA 60.595 60.595 59.699 0.896 RESID 33 (I): CB 38.303 38.303 37.788 0.516 RESID 33 (I): H 8.327 8.327 8.407 -0.080 RESID 34 (L): N 128.669 128.669 129.045 -0.376 RESID 34 (L): HA 4.794 4.794 4.750 0.044 RESID 34 (L): CB 42.873 42.873 42.082 0.791 RESID 34 (L): H 8.880 8.880 8.914 -0.034 RESID 35 (Q): N 121.600 121.600 120.201 1.399 RESID 35 (Q): HA 4.588 4.588 4.886 -0.298 RESID 35 (Q): CA 61.390 61.390 55.229 6.161 RESID 35 (Q): CB 33.866 33.866 30.034 3.833 RESID 35 (Q): H 8.210 8.210 8.388 -0.178 RESID 36 (G): N 106.726 106.726 109.678 -2.952 RESID 36 (G): CA 45.878 45.878 43.268 2.610 RESID 36 (G): H 6.121 6.121 7.839 -1.718 RESID 37 (C): N 124.584 124.584 118.333 6.251 RESID 37 (C): HA 5.874 5.874 5.244 0.630 RESID 37 (C): CA 55.955 55.955 57.719 -1.764 RESID 37 (C): CB 48.202 48.202 29.811 18.391 RESID 37 (C): H 8.505 8.505 8.426 0.079 RESID 38 (S): N 115.036 115.036 117.499 -2.463 RESID 38 (S): HA 4.980 4.980 5.099 -0.119 RESID 38 (S): CA 58.792 58.792 56.501 2.291 RESID 38 (S): CB 65.971 65.971 65.018 0.953 RESID 38 (S): H 9.749 9.749 9.275 0.474 RESID 39 (S): N 117.276 117.276 116.699 0.577 RESID 39 (S): HA 4.827 4.827 5.047 -0.220 RESID 39 (S): CA 60.040 60.040 58.913 1.127 RESID 39 (S): CB 63.784 63.784 63.820 -0.036 RESID 39 (S): H 9.161 9.161 8.883 0.278 RESID 40 (S): N 115.041 115.041 114.316 0.725 RESID 40 (S): HA 4.660 4.660 4.774 -0.114 RESID 40 (S): CA 55.868 55.868 57.516 -1.648 RESID 40 (S): CB 64.868 64.868 65.918 -1.050 RESID 40 (S): H 7.911 7.911 7.706 0.205 RESID 41 (C): N 124.146 124.146 118.872 5.274 RESID 41 (C): HA 4.309 4.309 4.563 -0.254 RESID 41 (C): CA 57.567 57.567 56.667 0.900 RESID 41 (C): CB 40.000 40.000 28.823 11.177 RESID 41 (C): H 8.067 8.067 7.938 0.129 RESID 42 (S): N 118.590 118.590 118.705 -0.115 RESID 42 (S): HA 4.611 4.611 4.520 0.091 RESID 42 (S): CA 59.020 59.020 57.999 1.020 RESID 42 (S): CB 64.112 64.112 64.099 0.013 RESID 42 (S): H 8.491 8.491 8.277 0.214 RESID 43 (E): N 118.830 118.830 119.020 -0.190 RESID 43 (E): HA 4.649 4.649 4.248 0.401 RESID 43 (E): CA 56.856 56.856 57.111 -0.256 RESID 43 (E): CB 29.206 29.206 29.673 -0.467 RESID 43 (E): H 8.861 8.861 8.502 0.359 RESID 44 (T): N 117.954 117.954 114.711 3.243 RESID 44 (T): HA 4.619 4.619 4.451 0.168 RESID 44 (T): CB 72.341 72.341 70.494 1.847 RESID 44 (T): H 9.030 9.030 7.617 1.413 RESID 45 (E): N 127.100 127.100 125.890 1.210 RESID 45 (E): HA 4.094 4.094 4.251 -0.157 RESID 45 (E): CA 58.934 58.934 58.392 0.542 RESID 45 (E): CB 27.009 27.009 29.924 -2.915 RESID 45 (E): H 8.837 8.837 8.825 0.012 RESID 46 (N): HA 4.902 4.902 4.341 0.561 RESID 46 (N): CA 53.244 53.244 56.249 -3.005 RESID 46 (N): CB 40.053 40.053 39.054 0.999 RESID 46 (N): H 8.018 8.018 7.941 0.077 RESID 47 (N): N 120.765 120.765 117.160 3.605 RESID 47 (N): HA 5.362 5.362 5.294 0.068 RESID 47 (N): CA 53.979 53.979 52.266 1.713 RESID 47 (N): CB 41.749 41.749 39.736 2.013 RESID 47 (N): H 7.835 7.835 7.930 -0.095 RESID 48 (K): N 123.576 123.576 125.742 -2.166 RESID 48 (K): HA 4.842 4.842 4.672 0.170 RESID 48 (K): CB 34.398 34.398 34.124 0.274 RESID 48 (K): H 8.548 8.548 8.819 -0.271 RESID 49 (C): N 116.141 116.141 117.478 -1.337 RESID 49 (C): HA 5.553 5.553 5.803 -0.250 RESID 49 (C): CA 53.386 53.386 55.895 -2.509 RESID 49 (C): CB 44.935 44.935 28.908 16.027 RESID 49 (C): H 8.873 8.873 8.498 0.375 RESID 50 (C): N 118.484 118.484 121.987 -3.503 RESID 50 (C): HA 5.265 5.265 4.964 0.301 RESID 50 (C): CA 55.983 55.983 57.867 -1.884 RESID 50 (C): CB 46.111 46.111 30.482 15.629 RESID 50 (C): H 9.389 9.389 9.282 0.107 RESID 51 (S): N 115.213 115.213 116.030 -0.817 RESID 51 (S): HA 5.016 5.016 4.847 0.169 RESID 51 (S): CA 58.118 58.118 57.927 0.191 RESID 51 (S): CB 64.457 64.457 63.190 1.267 RESID 51 (S): H 9.290 9.290 8.581 0.709 RESID 52 (T): N 112.156 112.156 117.941 -5.785 RESID 52 (T): HA 4.692 4.692 4.498 0.194 RESID 52 (T): CA 59.835 59.835 61.751 -1.916 RESID 52 (T): CB 71.872 71.872 72.209 -0.337 RESID 52 (T): H 7.624 7.624 7.352 0.272 RESID 53 (D): N 119.869 119.869 122.223 -2.354 RESID 53 (D): HA 4.970 4.970 4.333 0.637 RESID 53 (D): CA 55.485 55.485 55.579 -0.094 RESID 53 (D): CB 40.722 40.722 40.926 -0.204 RESID 53 (D): H 8.410 8.410 8.710 -0.300 RESID 54 (R): N 111.677 111.677 120.094 -8.417 RESID 54 (R): HA 3.185 3.185 3.538 -0.353 RESID 54 (R): CA 57.962 57.962 57.589 0.373 RESID 54 (R): CB 28.429 28.429 27.135 1.294 RESID 54 (R): H 9.306 9.306 8.559 0.747 RESID 55 (C): HA 4.561 4.561 4.513 0.048 RESID 55 (C): CA 57.814 57.814 59.538 -1.724 RESID 55 (C): CB 46.236 46.236 27.259 18.977 RESID 55 (C): H 7.995 7.995 7.901 0.094 RESID 56 (N): N 121.881 121.881 119.299 2.582 RESID 56 (N): HA 4.810 4.810 4.705 0.105 RESID 56 (N): CA 52.366 52.366 52.631 -0.265 RESID 56 (N): CB 37.837 37.837 36.590 1.247 RESID 56 (N): H 8.755 8.755 8.720 0.035 N HA C CA CB H RESID 3 (C): -2.888 0.467 ----- -7.055 9.786 -0.686 RESID 4 (F): -1.124 -0.467 ----- ----- 2.489 0.358 RESID 5 (Q): -2.685 0.393 ----- -2.137 3.014 1.435 RESID 6 (H): 4.423 -0.203 ----- 0.178 -2.618 1.054 RESID 7 (G): -4.364 ----- ----- 0.597 ----- 0.135 RESID 8 (K): -0.354 -0.018 ----- ----- 0.425 -0.081 RESID 9 (V): -0.940 0.013 ----- 0.194 -3.910 -0.028 RESID 10 (V): 0.053 -0.151 ----- 1.003 -0.713 0.272 RESID 11 (T): -0.761 -0.125 ----- -0.139 -0.132 0.279 RESID 12 (C): 1.042 0.301 ----- -5.637 11.303 0.293 RESID 13 (H): -0.233 0.135 ----- ----- -1.860 0.496 RESID 14 (R): -1.141 -0.075 ----- 1.054 0.246 0.575 RESID 15 (D): 3.008 -0.399 ----- 0.079 -3.587 0.742 RESID 16 (M): -0.356 -0.197 ----- 1.097 0.417 0.013 RESID 17 (K): -3.604 -0.016 ----- -0.573 -0.437 -0.728 RESID 18 (F): -1.590 0.027 ----- 0.541 0.028 -0.113 RESID 19 (C): -4.702 0.813 ----- -5.766 10.523 -0.102 RESID 20 (Y): 9.921 0.448 ----- 0.826 1.906 -0.238 RESID 21 (H): -0.752 0.369 ----- 0.336 -0.477 -0.578 RESID 22 (N): 0.569 0.666 ----- 0.600 1.113 0.911 RESID 23 (T): -1.145 0.548 ----- -7.269 -0.032 0.260 RESID 24 (G): -0.703 ----- ----- -0.287 ----- 0.146 RESID 25 (M): -2.194 0.161 ----- 1.417 -1.419 0.230 RESID 26 (P): ----- -0.120 ----- 1.250 -0.092 ----- RESID 27 (F): -5.778 -0.157 ----- 0.826 -2.334 -0.039 RESID 28 (R): -2.548 -0.176 ----- -0.561 -0.575 -0.665 RESID 29 (N): 0.137 0.198 ----- -0.302 0.540 -0.536 RESID 30 (L): 1.681 -0.186 ----- 0.054 -0.746 0.308 RESID 31 (K): -5.853 -0.007 ----- 0.573 0.138 -0.142 RESID 32 (L): -4.291 0.080 ----- -0.347 0.876 -0.282 RESID 33 (I): -4.547 -0.020 ----- 0.896 0.516 -0.080 RESID 34 (L): -0.376 0.044 ----- ----- 0.791 -0.034 RESID 35 (Q): 1.399 -0.298 ----- 6.161 3.833 -0.178 RESID 36 (G): -2.952 ----- ----- 2.610 ----- -1.718 RESID 37 (C): 6.251 0.630 ----- -1.764 18.391 0.079 RESID 38 (S): -2.463 -0.119 ----- 2.291 0.953 0.474 RESID 39 (S): 0.577 -0.220 ----- 1.127 -0.036 0.278 RESID 40 (S): 0.725 -0.114 ----- -1.648 -1.050 0.205 RESID 41 (C): 5.274 -0.254 ----- 0.900 11.177 0.129 RESID 42 (S): -0.115 0.091 ----- 1.020 0.013 0.214 RESID 43 (E): -0.190 0.401 ----- -0.256 -0.467 0.359 RESID 44 (T): 3.243 0.168 ----- ----- 1.847 1.413 RESID 45 (E): 1.210 -0.157 ----- 0.542 -2.915 0.012 RESID 46 (N): ----- 0.561 ----- -3.005 0.999 0.077 RESID 47 (N): 3.605 0.068 ----- 1.713 2.013 -0.095 RESID 48 (K): -2.166 0.170 ----- ----- 0.274 -0.271 RESID 49 (C): -1.337 -0.250 ----- -2.509 16.027 0.375 RESID 50 (C): -3.503 0.301 ----- -1.884 15.629 0.107 RESID 51 (S): -0.817 0.169 ----- 0.191 1.267 0.709 RESID 52 (T): -5.785 0.194 ----- -1.916 -0.337 0.272 RESID 53 (D): -2.354 0.637 ----- -0.094 -0.204 -0.300 RESID 54 (R): -8.417 -0.353 ----- 0.373 1.294 0.747 RESID 55 (C): ----- 0.048 ----- -1.724 18.977 0.094 RESID 56 (N): 2.582 0.105 ----- -0.265 1.247 0.035 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 52 Average Difference: 0.639 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 58 Average Difference: -0.098 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.356 ppm Count: 49 Average Difference: 0.347 +/- 2.354 ppm DATA CS_STAT_INFO CB RMS: 5.853 ppm Count: 52 Average Difference: -2.124 +/- 5.507 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 54 Average Difference: -0.118 +/- 0.519 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.947 4.405 RESID 2 (K): HA 5.390 5.390 5.480 -0.090 RESID 2 (K): CA 54.402 54.402 54.295 0.107 RESID 2 (K): CB 29.734 29.734 33.047 -3.313 RESID 2 (K): H 8.381 8.381 9.158 -0.777 RESID 3 (C): N 117.974 117.974 120.796 -2.822 RESID 3 (C): HA 4.959 4.959 4.505 0.454 RESID 3 (C): CA 51.272 51.272 58.187 -6.915 RESID 3 (C): CB 42.039 42.039 32.202 9.837 RESID 3 (C): H 8.394 8.394 8.527 -0.133 RESID 4 (F): N 120.016 120.016 120.761 -0.745 RESID 4 (F): HA 4.606 4.606 4.934 -0.329 RESID 4 (F): CB 39.719 39.719 36.785 2.934 RESID 4 (F): H 9.550 9.550 9.211 0.339 RESID 5 (Q): N 120.517 120.517 122.519 -2.002 RESID 5 (Q): HA 4.422 4.422 4.293 0.129 RESID 5 (Q): CA 56.003 56.003 57.670 -1.667 RESID 5 (Q): CB 32.594 32.594 29.676 2.918 RESID 5 (Q): H 9.406 9.406 7.980 1.426 RESID 6 (H): N 118.478 118.478 117.782 0.696 RESID 6 (H): HA 4.478 4.478 4.657 -0.179 RESID 6 (H): CA 56.627 56.627 56.101 0.526 RESID 6 (H): CB 27.976 27.976 30.362 -2.386 RESID 6 (H): H 8.827 8.827 7.516 1.311 RESID 7 (G): N 103.072 103.072 106.246 -3.174 RESID 7 (G): CA 45.924 45.924 45.223 0.701 RESID 7 (G): H 8.440 8.440 8.472 -0.032 RESID 8 (K): N 119.909 119.909 120.902 -0.993 RESID 8 (K): HA 4.828 4.828 4.828 0.000 RESID 8 (K): CB 35.493 35.493 34.586 0.907 RESID 8 (K): H 7.703 7.703 7.892 -0.189 RESID 9 (V): N 122.232 122.232 122.285 -0.053 RESID 9 (V): HA 3.812 3.812 3.763 0.049 RESID 9 (V): CA 63.286 63.286 63.003 0.283 RESID 9 (V): CB 26.812 26.812 30.448 -3.636 RESID 9 (V): H 8.552 8.552 8.487 0.065 RESID 10 (V): N 123.963 123.963 125.615 -1.652 RESID 10 (V): HA 4.606 4.606 4.712 -0.106 RESID 10 (V): CA 60.392 60.392 59.637 0.755 RESID 10 (V): CB 34.782 34.782 35.130 -0.348 RESID 10 (V): H 8.920 8.920 8.696 0.224 RESID 11 (T): N 118.572 118.572 120.319 -1.747 RESID 11 (T): HA 4.443 4.443 4.556 -0.113 RESID 11 (T): CA 62.719 62.719 62.723 -0.004 RESID 11 (T): CB 68.689 68.689 68.451 0.238 RESID 11 (T): H 8.517 8.517 8.137 0.380 RESID 12 (C): N 126.835 126.835 126.161 0.674 RESID 12 (C): HA 4.671 4.671 4.498 0.173 RESID 12 (C): CA 53.036 53.036 58.945 -5.909 RESID 12 (C): CB 38.892 38.892 27.239 11.653 RESID 12 (C): H 8.970 8.970 8.605 0.365 RESID 13 (H): N 121.091 121.091 122.893 -1.802 RESID 13 (H): HA 4.649 4.649 4.525 0.124 RESID 13 (H): CB 29.498 29.498 31.218 -1.720 RESID 13 (H): H 9.015 9.015 8.678 0.337 RESID 14 (R): N 120.872 120.872 119.838 1.034 RESID 14 (R): HA 4.043 4.043 4.114 -0.071 RESID 14 (R): CA 58.962 58.962 57.812 1.150 RESID 14 (R): CB 30.014 30.014 29.980 0.034 RESID 14 (R): H 8.689 8.689 8.096 0.593 RESID 15 (D): N 121.233 121.233 118.302 2.931 RESID 15 (D): HA 4.503 4.503 4.561 -0.058 RESID 15 (D): CA 54.306 54.306 56.216 -1.910 RESID 15 (D): CB 39.107 39.107 41.373 -2.265 RESID 15 (D): H 8.907 8.907 7.765 1.142 RESID 16 (M): N 119.073 119.073 118.704 0.369 RESID 16 (M): HA 4.415 4.415 4.663 -0.248 RESID 16 (M): CA 55.995 55.995 54.832 1.163 RESID 16 (M): CB 32.662 32.662 31.283 1.379 RESID 16 (M): H 7.811 7.811 7.574 0.237 RESID 17 (K): N 120.187 120.187 122.543 -2.356 RESID 17 (K): HA 4.267 4.267 4.252 0.015 RESID 17 (K): CA 55.889 55.889 56.727 -0.838 RESID 17 (K): CB 34.106 34.106 33.337 0.769 RESID 17 (K): H 7.763 7.763 8.300 -0.537 RESID 18 (F): N 115.631 115.631 117.995 -2.364 RESID 18 (F): HA 5.113 5.113 5.102 0.011 RESID 18 (F): CA 56.971 56.971 56.522 0.449 RESID 18 (F): CB 43.018 43.018 42.700 0.318 RESID 18 (F): H 8.252 8.252 8.059 0.193 RESID 19 (C): N 115.508 115.508 121.745 -6.237 RESID 19 (C): HA 6.002 6.002 5.309 0.693 RESID 19 (C): CA 52.258 52.258 57.959 -5.701 RESID 19 (C): CB 38.627 38.627 27.958 10.669 RESID 19 (C): H 9.343 9.343 9.390 -0.047 RESID 20 (Y): N 128.934 128.934 118.924 10.010 RESID 20 (Y): HA 6.207 6.207 5.797 0.410 RESID 20 (Y): CA 55.701 55.701 54.911 0.790 RESID 20 (Y): CB 43.184 43.184 41.187 1.997 RESID 20 (Y): H 8.871 8.871 9.225 -0.354 RESID 21 (H): N 122.079 122.079 123.186 -1.107 RESID 21 (H): HA 5.283 5.283 4.860 0.423 RESID 21 (H): CA 54.713 54.713 53.940 0.773 RESID 21 (H): CB 31.719 31.719 31.530 0.189 RESID 21 (H): H 8.797 8.797 9.321 -0.524 RESID 22 (N): N 128.444 128.444 128.779 -0.335 RESID 22 (N): HA 5.846 5.846 5.153 0.693 RESID 22 (N): CA 52.512 52.512 52.465 0.047 RESID 22 (N): CB 40.821 40.821 40.195 0.626 RESID 22 (N): H 9.823 9.823 9.032 0.791 RESID 23 (T): N 116.691 116.691 119.722 -3.031 RESID 23 (T): HA 4.604 4.604 4.807 -0.203 RESID 23 (T): CA 57.003 57.003 59.750 -2.747 RESID 23 (T): CB 69.344 69.344 70.468 -1.124 RESID 23 (T): H 8.561 8.561 7.282 1.279 RESID 24 (G): N 110.763 110.763 108.609 2.154 RESID 24 (G): CA 44.993 44.993 45.511 -0.518 RESID 24 (G): H 8.608 8.608 8.289 0.319 RESID 25 (M): N 120.520 120.520 119.713 0.807 RESID 25 (M): HA 4.818 4.818 4.676 0.142 RESID 25 (M): CA 53.892 53.892 52.170 1.722 RESID 25 (M): CB 32.399 32.399 34.696 -2.297 RESID 25 (M): H 8.418 8.418 7.301 1.117 RESID 26 (P): HA 4.377 4.377 4.271 0.106 RESID 26 (P): CA 63.841 63.841 62.871 0.970 RESID 26 (P): CB 31.750 31.750 31.000 0.750 RESID 27 (F): N 118.056 118.056 123.609 -5.553 RESID 27 (F): HA 4.625 4.625 4.580 0.045 RESID 27 (F): CA 57.332 57.332 56.435 0.897 RESID 27 (F): CB 39.701 39.701 39.969 -0.268 RESID 27 (F): H 7.988 7.988 7.619 0.369 RESID 28 (R): N 121.294 121.294 124.219 -2.925 RESID 28 (R): HA 4.059 4.059 4.276 -0.217 RESID 28 (R): CA 57.142 57.142 56.348 0.794 RESID 28 (R): CB 29.711 29.711 29.518 0.193 RESID 28 (R): H 8.333 8.333 8.941 -0.608 RESID 29 (N): N 116.243 116.243 115.977 0.266 RESID 29 (N): HA 4.596 4.596 4.354 0.242 RESID 29 (N): CA 53.795 53.795 54.253 -0.458 RESID 29 (N): CB 38.239 38.239 37.499 0.739 RESID 29 (N): H 8.356 8.356 8.939 -0.583 RESID 30 (L): N 121.660 121.660 119.348 2.312 RESID 30 (L): HA 4.445 4.445 4.634 -0.189 RESID 30 (L): CA 55.203 55.203 55.012 0.191 RESID 30 (L): CB 42.982 42.982 44.806 -1.823 RESID 30 (L): H 8.028 8.028 7.429 0.599 RESID 31 (K): N 120.928 120.928 125.423 -4.495 RESID 31 (K): HA 4.378 4.378 4.560 -0.182 RESID 31 (K): CA 56.271 56.271 55.172 1.099 RESID 31 (K): CB 32.230 32.230 33.452 -1.222 RESID 31 (K): H 8.306 8.306 8.409 -0.103 RESID 32 (L): N 122.843 122.843 127.803 -4.960 RESID 32 (L): HA 4.446 4.446 4.486 -0.040 RESID 32 (L): CA 54.484 54.484 54.961 -0.476 RESID 32 (L): CB 43.404 43.404 42.813 0.591 RESID 32 (L): H 8.027 8.027 8.915 -0.888 RESID 33 (I): N 123.311 123.311 127.611 -4.300 RESID 33 (I): HA 4.383 4.383 4.490 -0.107 RESID 33 (I): CA 60.595 60.595 59.857 0.738 RESID 33 (I): CB 38.303 38.303 37.125 1.178 RESID 33 (I): H 8.327 8.327 8.259 0.068 RESID 34 (L): N 128.669 128.669 129.634 -0.965 RESID 34 (L): HA 4.794 4.794 4.748 0.046 RESID 34 (L): CB 42.873 42.873 40.824 2.050 RESID 34 (L): H 8.880 8.880 8.556 0.324 RESID 35 (Q): N 121.600 121.600 120.503 1.097 RESID 35 (Q): HA 4.588 4.588 5.096 -0.508 RESID 35 (Q): CA 61.390 61.390 55.155 6.235 RESID 35 (Q): CB 33.866 33.866 30.618 3.248 RESID 35 (Q): H 8.210 8.210 7.658 0.552 RESID 36 (G): N 106.726 106.726 109.609 -2.883 RESID 36 (G): CA 45.878 45.878 43.647 2.231 RESID 36 (G): H 6.121 6.121 7.669 -1.548 RESID 37 (C): N 124.584 124.584 119.158 5.426 RESID 37 (C): HA 5.874 5.874 5.397 0.477 RESID 37 (C): CA 55.955 55.955 58.164 -2.209 RESID 37 (C): CB 48.202 48.202 30.165 18.037 RESID 37 (C): H 8.505 8.505 8.539 -0.034 RESID 38 (S): N 115.036 115.036 118.342 -3.306 RESID 38 (S): HA 4.980 4.980 5.005 -0.025 RESID 38 (S): CA 58.792 58.792 57.447 1.345 RESID 38 (S): CB 65.971 65.971 66.252 -0.281 RESID 38 (S): H 9.749 9.749 9.446 0.303 RESID 39 (S): N 117.276 117.276 118.706 -1.430 RESID 39 (S): HA 4.827 4.827 4.919 -0.092 RESID 39 (S): CA 60.040 60.040 59.377 0.663 RESID 39 (S): CB 63.784 63.784 63.650 0.134 RESID 39 (S): H 9.161 9.161 8.782 0.379 RESID 40 (S): N 115.041 115.041 115.382 -0.341 RESID 40 (S): HA 4.660 4.660 4.629 0.031 RESID 40 (S): CA 55.868 55.868 56.772 -0.903 RESID 40 (S): CB 64.868 64.868 65.528 -0.660 RESID 40 (S): H 7.911 7.911 7.610 0.301 RESID 41 (C): N 124.146 124.146 120.082 4.064 RESID 41 (C): HA 4.309 4.309 4.515 -0.206 RESID 41 (C): CA 57.567 57.567 57.401 0.166 RESID 41 (C): CB 40.000 40.000 28.336 11.664 RESID 41 (C): H 8.067 8.067 8.318 -0.251 RESID 42 (S): N 118.590 118.590 123.620 -5.030 RESID 42 (S): HA 4.611 4.611 4.388 0.223 RESID 42 (S): CA 59.020 59.020 57.351 1.669 RESID 42 (S): CB 64.112 64.112 62.437 1.675 RESID 42 (S): H 8.491 8.491 8.718 -0.227 RESID 43 (E): N 118.830 118.830 124.998 -6.168 RESID 43 (E): HA 4.649 4.649 4.216 0.433 RESID 43 (E): CA 56.856 56.856 56.562 0.294 RESID 43 (E): CB 29.206 29.206 28.516 0.690 RESID 43 (E): H 8.861 8.861 8.111 0.750 RESID 44 (T): N 117.954 117.954 116.253 1.701 RESID 44 (T): HA 4.619 4.619 4.505 0.114 RESID 44 (T): CB 72.341 72.341 70.842 1.499 RESID 44 (T): H 9.030 9.030 7.763 1.267 RESID 45 (E): N 127.100 127.100 119.855 7.245 RESID 45 (E): HA 4.094 4.094 4.231 -0.137 RESID 45 (E): CA 58.934 58.934 58.028 0.906 RESID 45 (E): CB 27.009 27.009 30.067 -3.058 RESID 45 (E): H 8.837 8.837 8.731 0.106 RESID 46 (N): HA 4.902 4.902 4.533 0.369 RESID 46 (N): CA 53.244 53.244 54.271 -1.027 RESID 46 (N): CB 40.053 40.053 38.824 1.229 RESID 46 (N): H 8.018 8.018 8.123 -0.105 RESID 47 (N): N 120.765 120.765 119.176 1.589 RESID 47 (N): HA 5.362 5.362 5.029 0.333 RESID 47 (N): CA 53.979 53.979 52.720 1.259 RESID 47 (N): CB 41.749 41.749 38.956 2.793 RESID 47 (N): H 7.835 7.835 7.518 0.317 RESID 48 (K): N 123.576 123.576 126.969 -3.393 RESID 48 (K): HA 4.842 4.842 4.678 0.164 RESID 48 (K): CB 34.398 34.398 33.168 1.230 RESID 48 (K): H 8.548 8.548 8.551 -0.003 RESID 49 (C): N 116.141 116.141 120.615 -4.474 RESID 49 (C): HA 5.553 5.553 5.899 -0.346 RESID 49 (C): CA 53.386 53.386 55.922 -2.536 RESID 49 (C): CB 44.935 44.935 27.711 17.224 RESID 49 (C): H 8.873 8.873 8.752 0.121 RESID 50 (C): N 118.484 118.484 121.947 -3.463 RESID 50 (C): HA 5.265 5.265 4.955 0.310 RESID 50 (C): CA 55.983 55.983 57.113 -1.130 RESID 50 (C): CB 46.111 46.111 30.918 15.193 RESID 50 (C): H 9.389 9.389 9.391 -0.002 RESID 51 (S): N 115.213 115.213 115.695 -0.482 RESID 51 (S): HA 5.016 5.016 4.691 0.325 RESID 51 (S): CA 58.118 58.118 57.730 0.388 RESID 51 (S): CB 64.457 64.457 63.106 1.351 RESID 51 (S): H 9.290 9.290 8.539 0.751 RESID 52 (T): N 112.156 112.156 118.978 -6.822 RESID 52 (T): HA 4.692 4.692 4.493 0.199 RESID 52 (T): CA 59.835 59.835 61.299 -1.464 RESID 52 (T): CB 71.872 71.872 71.341 0.531 RESID 52 (T): H 7.624 7.624 7.299 0.325 RESID 53 (D): N 119.869 119.869 123.618 -3.749 RESID 53 (D): HA 4.970 4.970 4.426 0.544 RESID 53 (D): CA 55.485 55.485 55.907 -0.422 RESID 53 (D): CB 40.722 40.722 40.699 0.023 RESID 53 (D): H 8.410 8.410 8.674 -0.264 RESID 54 (R): N 111.677 111.677 118.570 -6.893 RESID 54 (R): HA 3.185 3.185 3.680 -0.495 RESID 54 (R): CA 57.962 57.962 57.285 0.677 RESID 54 (R): CB 28.429 28.429 27.061 1.368 RESID 54 (R): H 9.306 9.306 8.437 0.869 RESID 55 (C): HA 4.561 4.561 4.445 0.116 RESID 55 (C): CA 57.814 57.814 59.352 -1.538 RESID 55 (C): CB 46.236 46.236 27.595 18.641 RESID 55 (C): H 7.995 7.995 7.997 -0.002 RESID 56 (N): N 121.881 121.881 120.393 1.488 RESID 56 (N): HA 4.810 4.810 4.686 0.124 RESID 56 (N): CA 52.366 52.366 52.460 -0.094 RESID 56 (N): CB 37.837 37.837 36.502 1.335 RESID 56 (N): H 8.755 8.755 8.650 0.105 N HA C CA CB H RESID 3 (C): -2.822 0.454 ----- -6.915 9.837 -0.133 RESID 4 (F): -0.745 -0.329 ----- ----- 2.934 0.339 RESID 5 (Q): -2.002 0.129 ----- -1.667 2.918 1.426 RESID 6 (H): 0.696 -0.179 ----- 0.526 -2.386 1.311 RESID 7 (G): -3.174 ----- ----- 0.701 ----- -0.032 RESID 8 (K): -0.993 0.000 ----- ----- 0.907 -0.189 RESID 9 (V): -0.053 0.049 ----- 0.283 -3.636 0.065 RESID 10 (V): -1.652 -0.106 ----- 0.755 -0.348 0.224 RESID 11 (T): -1.747 -0.113 ----- -0.004 0.238 0.380 RESID 12 (C): 0.674 0.173 ----- -5.909 11.653 0.365 RESID 13 (H): -1.802 0.124 ----- ----- -1.720 0.337 RESID 14 (R): 1.034 -0.071 ----- 1.150 0.034 0.593 RESID 15 (D): 2.931 -0.058 ----- -1.910 -2.265 1.142 RESID 16 (M): 0.369 -0.248 ----- 1.163 1.379 0.237 RESID 17 (K): -2.356 0.015 ----- -0.838 0.769 -0.537 RESID 18 (F): -2.364 0.011 ----- 0.449 0.318 0.193 RESID 19 (C): -6.237 0.693 ----- -5.701 10.669 -0.047 RESID 20 (Y): 10.010 0.410 ----- 0.790 1.997 -0.354 RESID 21 (H): -1.107 0.423 ----- 0.773 0.189 -0.524 RESID 22 (N): -0.335 0.693 ----- 0.047 0.626 0.791 RESID 23 (T): -3.031 -0.203 ----- -2.747 -1.124 1.279 RESID 24 (G): 2.154 ----- ----- -0.518 ----- 0.319 RESID 25 (M): 0.807 0.142 ----- 1.722 -2.297 1.117 RESID 26 (P): ----- 0.106 ----- 0.970 0.750 ----- RESID 27 (F): -5.553 0.045 ----- 0.897 -0.268 0.369 RESID 28 (R): -2.925 -0.217 ----- 0.794 0.193 -0.608 RESID 29 (N): 0.266 0.242 ----- -0.458 0.739 -0.583 RESID 30 (L): 2.312 -0.189 ----- 0.191 -1.823 0.599 RESID 31 (K): -4.495 -0.182 ----- 1.099 -1.222 -0.103 RESID 32 (L): -4.960 -0.040 ----- -0.476 0.591 -0.888 RESID 33 (I): -4.300 -0.107 ----- 0.738 1.178 0.068 RESID 34 (L): -0.965 0.046 ----- ----- 2.050 0.324 RESID 35 (Q): 1.097 -0.508 ----- 6.235 3.248 0.552 RESID 36 (G): -2.883 ----- ----- 2.231 ----- -1.548 RESID 37 (C): 5.426 0.477 ----- -2.209 18.037 -0.034 RESID 38 (S): -3.306 -0.025 ----- 1.345 -0.281 0.303 RESID 39 (S): -1.430 -0.092 ----- 0.663 0.134 0.379 RESID 40 (S): -0.341 0.031 ----- -0.903 -0.660 0.301 RESID 41 (C): 4.064 -0.206 ----- 0.166 11.664 -0.251 RESID 42 (S): -5.030 0.223 ----- 1.669 1.675 -0.227 RESID 43 (E): -6.168 0.433 ----- 0.294 0.690 0.750 RESID 44 (T): 1.701 0.114 ----- ----- 1.499 1.267 RESID 45 (E): 7.245 -0.137 ----- 0.906 -3.058 0.106 RESID 46 (N): ----- 0.369 ----- -1.027 1.229 -0.105 RESID 47 (N): 1.589 0.333 ----- 1.259 2.793 0.317 RESID 48 (K): -3.393 0.164 ----- ----- 1.230 -0.003 RESID 49 (C): -4.474 -0.346 ----- -2.536 17.224 0.121 RESID 50 (C): -3.463 0.310 ----- -1.130 15.193 -0.002 RESID 51 (S): -0.482 0.325 ----- 0.388 1.351 0.751 RESID 52 (T): -6.822 0.199 ----- -1.464 0.531 0.325 RESID 53 (D): -3.749 0.544 ----- -0.422 0.023 -0.264 RESID 54 (R): -6.893 -0.495 ----- 0.677 1.368 0.869 RESID 55 (C): ----- 0.116 ----- -1.538 18.641 -0.002 RESID 56 (N): 1.488 0.124 ----- -0.094 1.335 0.105 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 52 Average Difference: 1.034 +/- 3.504 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 58 Average Difference: -0.049 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.092 ppm Count: 49 Average Difference: 0.193 +/- 2.105 ppm DATA CS_STAT_INFO CB RMS: 5.895 ppm Count: 52 Average Difference: -2.374 +/- 5.448 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 54 Average Difference: -0.193 +/- 0.584 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 120.901 5.451 RESID 2 (K): HA 5.390 5.390 5.265 0.125 RESID 2 (K): CA 54.402 54.402 54.798 -0.397 RESID 2 (K): CB 29.734 29.734 33.034 -3.300 RESID 2 (K): H 8.381 8.381 8.328 0.053 RESID 3 (C): N 117.974 117.974 120.823 -2.849 RESID 3 (C): HA 4.959 4.959 4.678 0.281 RESID 3 (C): CA 51.272 51.272 57.517 -6.245 RESID 3 (C): CB 42.039 42.039 31.681 10.358 RESID 3 (C): H 8.394 8.394 8.782 -0.388 RESID 4 (F): N 120.016 120.016 120.821 -0.805 RESID 4 (F): HA 4.606 4.606 4.991 -0.385 RESID 4 (F): CB 39.719 39.719 36.919 2.800 RESID 4 (F): H 9.550 9.550 9.376 0.174 RESID 5 (Q): N 120.517 120.517 123.470 -2.953 RESID 5 (Q): HA 4.422 4.422 4.263 0.159 RESID 5 (Q): CA 56.003 56.003 58.278 -2.275 RESID 5 (Q): CB 32.594 32.594 29.387 3.207 RESID 5 (Q): H 9.406 9.406 7.913 1.493 RESID 6 (H): N 118.478 118.478 117.034 1.444 RESID 6 (H): HA 4.478 4.478 4.533 -0.055 RESID 6 (H): CA 56.627 56.627 57.201 -0.574 RESID 6 (H): CB 27.976 27.976 30.200 -2.224 RESID 6 (H): H 8.827 8.827 7.734 1.093 RESID 7 (G): N 103.072 103.072 105.415 -2.343 RESID 7 (G): CA 45.924 45.924 45.212 0.712 RESID 7 (G): H 8.440 8.440 8.583 -0.143 RESID 8 (K): N 119.909 119.909 120.961 -1.052 RESID 8 (K): HA 4.828 4.828 4.802 0.026 RESID 8 (K): CB 35.493 35.493 35.303 0.190 RESID 8 (K): H 7.703 7.703 8.074 -0.371 RESID 9 (V): N 122.232 122.232 123.818 -1.586 RESID 9 (V): HA 3.812 3.812 3.629 0.183 RESID 9 (V): CA 63.286 63.286 63.017 0.268 RESID 9 (V): CB 26.812 26.812 30.873 -4.061 RESID 9 (V): H 8.552 8.552 8.517 0.035 RESID 10 (V): N 123.963 123.963 124.663 -0.700 RESID 10 (V): HA 4.606 4.606 4.705 -0.099 RESID 10 (V): CA 60.392 60.392 59.239 1.153 RESID 10 (V): CB 34.782 34.782 35.452 -0.670 RESID 10 (V): H 8.920 8.920 8.707 0.213 RESID 11 (T): N 118.572 118.572 119.239 -0.667 RESID 11 (T): HA 4.443 4.443 4.494 -0.051 RESID 11 (T): CA 62.719 62.719 62.952 -0.233 RESID 11 (T): CB 68.689 68.689 69.177 -0.488 RESID 11 (T): H 8.517 8.517 8.265 0.252 RESID 12 (C): N 126.835 126.835 125.917 0.918 RESID 12 (C): HA 4.671 4.671 4.499 0.172 RESID 12 (C): CA 53.036 53.036 58.206 -5.170 RESID 12 (C): CB 38.892 38.892 27.719 11.173 RESID 12 (C): H 8.970 8.970 8.813 0.157 RESID 13 (H): N 121.091 121.091 121.486 -0.395 RESID 13 (H): HA 4.649 4.649 4.550 0.099 RESID 13 (H): CB 29.498 29.498 31.162 -1.664 RESID 13 (H): H 9.015 9.015 8.604 0.411 RESID 14 (R): N 120.872 120.872 122.431 -1.559 RESID 14 (R): HA 4.043 4.043 4.031 0.012 RESID 14 (R): CA 58.962 58.962 58.185 0.777 RESID 14 (R): CB 30.014 30.014 29.624 0.390 RESID 14 (R): H 8.689 8.689 8.192 0.497 RESID 15 (D): N 121.233 121.233 118.820 2.413 RESID 15 (D): HA 4.503 4.503 4.686 -0.183 RESID 15 (D): CA 54.306 54.306 55.256 -0.950 RESID 15 (D): CB 39.107 39.107 41.464 -2.357 RESID 15 (D): H 8.907 8.907 7.883 1.024 RESID 16 (M): N 119.073 119.073 119.646 -0.573 RESID 16 (M): HA 4.415 4.415 4.503 -0.088 RESID 16 (M): CA 55.995 55.995 55.389 0.606 RESID 16 (M): CB 32.662 32.662 32.538 0.124 RESID 16 (M): H 7.811 7.811 7.779 0.032 RESID 17 (K): N 120.187 120.187 123.019 -2.832 RESID 17 (K): HA 4.267 4.267 4.308 -0.041 RESID 17 (K): CA 55.889 55.889 56.223 -0.334 RESID 17 (K): CB 34.106 34.106 35.141 -1.035 RESID 17 (K): H 7.763 7.763 8.705 -0.942 RESID 18 (F): N 115.631 115.631 117.301 -1.670 RESID 18 (F): HA 5.113 5.113 5.091 0.022 RESID 18 (F): CA 56.971 56.971 56.345 0.626 RESID 18 (F): CB 43.018 43.018 42.826 0.192 RESID 18 (F): H 8.252 8.252 8.424 -0.172 RESID 19 (C): N 115.508 115.508 119.942 -4.434 RESID 19 (C): HA 6.002 6.002 5.287 0.715 RESID 19 (C): CA 52.258 52.258 57.947 -5.689 RESID 19 (C): CB 38.627 38.627 27.423 11.204 RESID 19 (C): H 9.343 9.343 9.399 -0.056 RESID 20 (Y): N 128.934 128.934 118.111 10.823 RESID 20 (Y): HA 6.207 6.207 5.902 0.305 RESID 20 (Y): CA 55.701 55.701 54.890 0.811 RESID 20 (Y): CB 43.184 43.184 41.504 1.680 RESID 20 (Y): H 8.871 8.871 9.139 -0.268 RESID 21 (H): N 122.079 122.079 123.138 -1.059 RESID 21 (H): HA 5.283 5.283 5.000 0.283 RESID 21 (H): CA 54.713 54.713 54.235 0.478 RESID 21 (H): CB 31.719 31.719 31.880 -0.161 RESID 21 (H): H 8.797 8.797 9.189 -0.392 RESID 22 (N): N 128.444 128.444 128.025 0.419 RESID 22 (N): HA 5.846 5.846 5.766 0.080 RESID 22 (N): CA 52.512 52.512 53.090 -0.578 RESID 22 (N): CB 40.821 40.821 41.155 -0.334 RESID 22 (N): H 9.823 9.823 9.139 0.684 RESID 23 (T): N 116.691 116.691 118.516 -1.825 RESID 23 (T): HA 4.604 4.604 4.648 -0.044 RESID 23 (T): CA 57.003 57.003 60.094 -3.091 RESID 23 (T): CB 69.344 69.344 70.097 -0.753 RESID 23 (T): H 8.561 8.561 8.276 0.285 RESID 24 (G): N 110.763 110.763 108.951 1.812 RESID 24 (G): CA 44.993 44.993 45.841 -0.848 RESID 24 (G): H 8.608 8.608 8.468 0.140 RESID 25 (M): N 120.520 120.520 120.954 -0.434 RESID 25 (M): HA 4.818 4.818 4.752 0.066 RESID 25 (M): CA 53.892 53.892 52.828 1.064 RESID 25 (M): CB 32.399 32.399 34.914 -2.515 RESID 25 (M): H 8.418 8.418 7.928 0.490 RESID 26 (P): HA 4.377 4.377 4.582 -0.205 RESID 26 (P): CA 63.841 63.841 62.709 1.132 RESID 26 (P): CB 31.750 31.750 32.294 -0.544 RESID 27 (F): N 118.056 118.056 121.080 -3.024 RESID 27 (F): HA 4.625 4.625 4.764 -0.139 RESID 27 (F): CA 57.332 57.332 56.637 0.695 RESID 27 (F): CB 39.701 39.701 41.920 -2.219 RESID 27 (F): H 7.988 7.988 8.203 -0.215 RESID 28 (R): N 121.294 121.294 124.810 -3.516 RESID 28 (R): HA 4.059 4.059 4.163 -0.104 RESID 28 (R): CA 57.142 57.142 57.629 -0.487 RESID 28 (R): CB 29.711 29.711 29.725 -0.014 RESID 28 (R): H 8.333 8.333 9.007 -0.674 RESID 29 (N): N 116.243 116.243 116.695 -0.452 RESID 29 (N): HA 4.596 4.596 4.366 0.230 RESID 29 (N): CA 53.795 53.795 54.200 -0.405 RESID 29 (N): CB 38.239 38.239 37.624 0.615 RESID 29 (N): H 8.356 8.356 8.939 -0.583 RESID 30 (L): N 121.660 121.660 121.223 0.437 RESID 30 (L): HA 4.445 4.445 4.603 -0.158 RESID 30 (L): CA 55.203 55.203 54.418 0.785 RESID 30 (L): CB 42.982 42.982 43.197 -0.215 RESID 30 (L): H 8.028 8.028 7.616 0.412 RESID 31 (K): N 120.928 120.928 127.748 -6.820 RESID 31 (K): HA 4.378 4.378 4.372 0.006 RESID 31 (K): CA 56.271 56.271 55.356 0.915 RESID 31 (K): CB 32.230 32.230 31.363 0.867 RESID 31 (K): H 8.306 8.306 8.610 -0.304 RESID 32 (L): N 122.843 122.843 127.091 -4.248 RESID 32 (L): HA 4.446 4.446 4.499 -0.053 RESID 32 (L): CA 54.484 54.484 54.910 -0.426 RESID 32 (L): CB 43.404 43.404 42.593 0.811 RESID 32 (L): H 8.027 8.027 8.177 -0.150 RESID 33 (I): N 123.311 123.311 127.644 -4.333 RESID 33 (I): HA 4.383 4.383 4.457 -0.074 RESID 33 (I): CA 60.595 60.595 59.446 1.149 RESID 33 (I): CB 38.303 38.303 37.712 0.591 RESID 33 (I): H 8.327 8.327 8.292 0.035 RESID 34 (L): N 128.669 128.669 129.539 -0.870 RESID 34 (L): HA 4.794 4.794 4.744 0.050 RESID 34 (L): CB 42.873 42.873 41.149 1.724 RESID 34 (L): H 8.880 8.880 8.582 0.298 RESID 35 (Q): N 121.600 121.600 119.892 1.708 RESID 35 (Q): HA 4.588 4.588 5.118 -0.530 RESID 35 (Q): CA 61.390 61.390 54.935 6.455 RESID 35 (Q): CB 33.866 33.866 31.198 2.668 RESID 35 (Q): H 8.210 8.210 7.591 0.619 RESID 36 (G): N 106.726 106.726 109.781 -3.055 RESID 36 (G): CA 45.878 45.878 43.386 2.492 RESID 36 (G): H 6.121 6.121 7.608 -1.487 RESID 37 (C): N 124.584 124.584 118.218 6.366 RESID 37 (C): HA 5.874 5.874 5.436 0.438 RESID 37 (C): CA 55.955 55.955 57.624 -1.669 RESID 37 (C): CB 48.202 48.202 29.735 18.467 RESID 37 (C): H 8.505 8.505 8.549 -0.044 RESID 38 (S): N 115.036 115.036 117.623 -2.587 RESID 38 (S): HA 4.980 4.980 5.120 -0.140 RESID 38 (S): CA 58.792 58.792 56.319 2.473 RESID 38 (S): CB 65.971 65.971 64.855 1.116 RESID 38 (S): H 9.749 9.749 9.428 0.321 RESID 39 (S): N 117.276 117.276 120.319 -3.043 RESID 39 (S): HA 4.827 4.827 4.921 -0.094 RESID 39 (S): CA 60.040 60.040 60.305 -0.265 RESID 39 (S): CB 63.784 63.784 63.663 0.121 RESID 39 (S): H 9.161 9.161 8.788 0.373 RESID 40 (S): N 115.041 115.041 115.616 -0.575 RESID 40 (S): HA 4.660 4.660 4.800 -0.140 RESID 40 (S): CA 55.868 55.868 57.608 -1.740 RESID 40 (S): CB 64.868 64.868 65.452 -0.584 RESID 40 (S): H 7.911 7.911 7.670 0.241 RESID 41 (C): N 124.146 124.146 120.677 3.469 RESID 41 (C): HA 4.309 4.309 4.490 -0.181 RESID 41 (C): CA 57.567 57.567 57.098 0.469 RESID 41 (C): CB 40.000 40.000 28.490 11.510 RESID 41 (C): H 8.067 8.067 8.390 -0.323 RESID 42 (S): N 118.590 118.590 118.955 -0.365 RESID 42 (S): HA 4.611 4.611 4.509 0.102 RESID 42 (S): CA 59.020 59.020 57.214 1.806 RESID 42 (S): CB 64.112 64.112 64.279 -0.167 RESID 42 (S): H 8.491 8.491 8.452 0.039 RESID 43 (E): N 118.830 118.830 121.321 -2.491 RESID 43 (E): HA 4.649 4.649 4.407 0.242 RESID 43 (E): CA 56.856 56.856 56.438 0.418 RESID 43 (E): CB 29.206 29.206 29.671 -0.465 RESID 43 (E): H 8.861 8.861 8.642 0.219 RESID 44 (T): N 117.954 117.954 116.062 1.892 RESID 44 (T): HA 4.619 4.619 4.374 0.245 RESID 44 (T): CB 72.341 72.341 69.650 2.692 RESID 44 (T): H 9.030 9.030 7.377 1.653 RESID 45 (E): N 127.100 127.100 127.709 -0.609 RESID 45 (E): HA 4.094 4.094 4.222 -0.128 RESID 45 (E): CA 58.934 58.934 57.636 1.298 RESID 45 (E): CB 27.009 27.009 29.470 -2.461 RESID 45 (E): H 8.837 8.837 8.833 0.004 RESID 46 (N): HA 4.902 4.902 4.569 0.333 RESID 46 (N): CA 53.244 53.244 54.218 -0.974 RESID 46 (N): CB 40.053 40.053 39.592 0.461 RESID 46 (N): H 8.018 8.018 7.872 0.146 RESID 47 (N): N 120.765 120.765 118.326 2.439 RESID 47 (N): HA 5.362 5.362 5.087 0.275 RESID 47 (N): CA 53.979 53.979 52.568 1.411 RESID 47 (N): CB 41.749 41.749 40.287 1.462 RESID 47 (N): H 7.835 7.835 7.366 0.469 RESID 48 (K): N 123.576 123.576 127.288 -3.712 RESID 48 (K): HA 4.842 4.842 4.545 0.297 RESID 48 (K): CB 34.398 34.398 33.567 0.831 RESID 48 (K): H 8.548 8.548 8.850 -0.302 RESID 49 (C): N 116.141 116.141 122.296 -6.155 RESID 49 (C): HA 5.553 5.553 5.693 -0.140 RESID 49 (C): CA 53.386 53.386 57.446 -4.060 RESID 49 (C): CB 44.935 44.935 28.006 16.929 RESID 49 (C): H 8.873 8.873 8.687 0.186 RESID 50 (C): N 118.484 118.484 122.324 -3.840 RESID 50 (C): HA 5.265 5.265 4.982 0.283 RESID 50 (C): CA 55.983 55.983 57.074 -1.091 RESID 50 (C): CB 46.111 46.111 30.781 15.330 RESID 50 (C): H 9.389 9.389 9.483 -0.094 RESID 51 (S): N 115.213 115.213 117.253 -2.040 RESID 51 (S): HA 5.016 5.016 4.910 0.106 RESID 51 (S): CA 58.118 58.118 57.390 0.728 RESID 51 (S): CB 64.457 64.457 62.685 1.772 RESID 51 (S): H 9.290 9.290 8.741 0.549 RESID 52 (T): N 112.156 112.156 117.598 -5.442 RESID 52 (T): HA 4.692 4.692 4.578 0.114 RESID 52 (T): CA 59.835 59.835 61.409 -1.574 RESID 52 (T): CB 71.872 71.872 71.879 -0.007 RESID 52 (T): H 7.624 7.624 7.573 0.051 RESID 53 (D): N 119.869 119.869 121.072 -1.203 RESID 53 (D): HA 4.970 4.970 4.475 0.495 RESID 53 (D): CA 55.485 55.485 54.842 0.643 RESID 53 (D): CB 40.722 40.722 40.961 -0.239 RESID 53 (D): H 8.410 8.410 8.467 -0.057 RESID 54 (R): N 111.677 111.677 117.874 -6.197 RESID 54 (R): HA 3.185 3.185 3.715 -0.530 RESID 54 (R): CA 57.962 57.962 57.555 0.407 RESID 54 (R): CB 28.429 28.429 27.473 0.956 RESID 54 (R): H 9.306 9.306 8.698 0.608 RESID 55 (C): HA 4.561 4.561 4.442 0.119 RESID 55 (C): CA 57.814 57.814 59.330 -1.516 RESID 55 (C): CB 46.236 46.236 27.648 18.588 RESID 55 (C): H 7.995 7.995 7.817 0.178 RESID 56 (N): N 121.881 121.881 119.899 1.982 RESID 56 (N): HA 4.810 4.810 4.695 0.115 RESID 56 (N): CA 52.366 52.366 52.668 -0.302 RESID 56 (N): CB 37.837 37.837 36.462 1.375 RESID 56 (N): H 8.755 8.755 8.768 -0.013 N HA C CA CB H RESID 3 (C): -2.849 0.281 ----- -6.245 10.358 -0.388 RESID 4 (F): -0.805 -0.385 ----- ----- 2.800 0.174 RESID 5 (Q): -2.953 0.159 ----- -2.275 3.207 1.493 RESID 6 (H): 1.444 -0.055 ----- -0.574 -2.224 1.093 RESID 7 (G): -2.343 ----- ----- 0.712 ----- -0.143 RESID 8 (K): -1.052 0.026 ----- ----- 0.190 -0.371 RESID 9 (V): -1.586 0.183 ----- 0.268 -4.061 0.035 RESID 10 (V): -0.700 -0.099 ----- 1.153 -0.670 0.213 RESID 11 (T): -0.667 -0.051 ----- -0.233 -0.488 0.252 RESID 12 (C): 0.918 0.172 ----- -5.170 11.173 0.157 RESID 13 (H): -0.395 0.099 ----- ----- -1.664 0.411 RESID 14 (R): -1.559 0.012 ----- 0.777 0.390 0.497 RESID 15 (D): 2.413 -0.183 ----- -0.950 -2.357 1.024 RESID 16 (M): -0.573 -0.088 ----- 0.606 0.124 0.032 RESID 17 (K): -2.832 -0.041 ----- -0.334 -1.035 -0.942 RESID 18 (F): -1.670 0.022 ----- 0.626 0.192 -0.172 RESID 19 (C): -4.434 0.715 ----- -5.689 11.204 -0.056 RESID 20 (Y): 10.823 0.305 ----- 0.811 1.680 -0.268 RESID 21 (H): -1.059 0.283 ----- 0.478 -0.161 -0.392 RESID 22 (N): 0.419 0.080 ----- -0.578 -0.334 0.684 RESID 23 (T): -1.825 -0.044 ----- -3.091 -0.753 0.285 RESID 24 (G): 1.812 ----- ----- -0.848 ----- 0.140 RESID 25 (M): -0.434 0.066 ----- 1.064 -2.515 0.490 RESID 26 (P): ----- -0.205 ----- 1.132 -0.544 ----- RESID 27 (F): -3.024 -0.139 ----- 0.695 -2.219 -0.215 RESID 28 (R): -3.516 -0.104 ----- -0.487 -0.014 -0.674 RESID 29 (N): -0.452 0.230 ----- -0.405 0.615 -0.583 RESID 30 (L): 0.437 -0.158 ----- 0.785 -0.215 0.412 RESID 31 (K): -6.820 0.006 ----- 0.915 0.867 -0.304 RESID 32 (L): -4.248 -0.053 ----- -0.426 0.811 -0.150 RESID 33 (I): -4.333 -0.074 ----- 1.149 0.591 0.035 RESID 34 (L): -0.870 0.050 ----- ----- 1.724 0.298 RESID 35 (Q): 1.708 -0.530 ----- 6.455 2.668 0.619 RESID 36 (G): -3.055 ----- ----- 2.492 ----- -1.487 RESID 37 (C): 6.366 0.438 ----- -1.669 18.467 -0.044 RESID 38 (S): -2.587 -0.140 ----- 2.473 1.116 0.321 RESID 39 (S): -3.043 -0.094 ----- -0.265 0.121 0.373 RESID 40 (S): -0.575 -0.140 ----- -1.740 -0.584 0.241 RESID 41 (C): 3.469 -0.181 ----- 0.469 11.510 -0.323 RESID 42 (S): -0.365 0.102 ----- 1.806 -0.167 0.039 RESID 43 (E): -2.491 0.242 ----- 0.418 -0.465 0.219 RESID 44 (T): 1.892 0.245 ----- ----- 2.692 1.653 RESID 45 (E): -0.609 -0.128 ----- 1.298 -2.461 0.004 RESID 46 (N): ----- 0.333 ----- -0.974 0.461 0.146 RESID 47 (N): 2.439 0.275 ----- 1.411 1.462 0.469 RESID 48 (K): -3.712 0.297 ----- ----- 0.831 -0.302 RESID 49 (C): -6.155 -0.140 ----- -4.060 16.929 0.186 RESID 50 (C): -3.840 0.283 ----- -1.091 15.330 -0.094 RESID 51 (S): -2.040 0.106 ----- 0.728 1.772 0.549 RESID 52 (T): -5.442 0.114 ----- -1.574 -0.007 0.051 RESID 53 (D): -1.203 0.495 ----- 0.643 -0.239 -0.057 RESID 54 (R): -6.197 -0.530 ----- 0.407 0.956 0.608 RESID 55 (C): ----- 0.119 ----- -1.516 18.588 0.178 RESID 56 (N): 1.982 0.115 ----- -0.302 1.375 -0.013 DATA CS_STAT_INFO N RMS: 3.316 ppm Count: 52 Average Difference: 0.976 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 58 Average Difference: -0.049 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.108 ppm Count: 49 Average Difference: 0.227 +/- 2.117 ppm DATA CS_STAT_INFO CB RMS: 5.901 ppm Count: 52 Average Difference: -2.187 +/- 5.534 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 54 Average Difference: -0.120 +/- 0.525 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.160 5.192 RESID 2 (K): HA 5.390 5.390 5.369 0.021 RESID 2 (K): CA 54.402 54.402 54.490 -0.088 RESID 2 (K): CB 29.734 29.734 33.069 -3.335 RESID 2 (K): H 8.381 8.381 9.378 -0.997 RESID 3 (C): N 117.974 117.974 120.787 -2.813 RESID 3 (C): HA 4.959 4.959 4.610 0.349 RESID 3 (C): CA 51.272 51.272 57.519 -6.247 RESID 3 (C): CB 42.039 42.039 31.565 10.474 RESID 3 (C): H 8.394 8.394 8.670 -0.276 RESID 4 (F): N 120.016 120.016 120.722 -0.706 RESID 4 (F): HA 4.606 4.606 4.936 -0.330 RESID 4 (F): CB 39.719 39.719 37.300 2.419 RESID 4 (F): H 9.550 9.550 9.162 0.388 RESID 5 (Q): N 120.517 120.517 123.425 -2.908 RESID 5 (Q): HA 4.422 4.422 4.217 0.205 RESID 5 (Q): CA 56.003 56.003 57.635 -1.632 RESID 5 (Q): CB 32.594 32.594 29.696 2.898 RESID 5 (Q): H 9.406 9.406 7.866 1.540 RESID 6 (H): N 118.478 118.478 115.963 2.515 RESID 6 (H): HA 4.478 4.478 4.698 -0.220 RESID 6 (H): CA 56.627 56.627 55.826 0.801 RESID 6 (H): CB 27.976 27.976 30.355 -2.379 RESID 6 (H): H 8.827 8.827 7.439 1.388 RESID 7 (G): N 103.072 103.072 104.620 -1.548 RESID 7 (G): CA 45.924 45.924 45.407 0.517 RESID 7 (G): H 8.440 8.440 8.532 -0.092 RESID 8 (K): N 119.909 119.909 120.403 -0.494 RESID 8 (K): HA 4.828 4.828 4.863 -0.035 RESID 8 (K): CB 35.493 35.493 35.179 0.314 RESID 8 (K): H 7.703 7.703 7.863 -0.160 RESID 9 (V): N 122.232 122.232 121.567 0.665 RESID 9 (V): HA 3.812 3.812 3.919 -0.107 RESID 9 (V): CA 63.286 63.286 62.109 1.177 RESID 9 (V): CB 26.812 26.812 30.373 -3.561 RESID 9 (V): H 8.552 8.552 8.421 0.131 RESID 10 (V): N 123.963 123.963 125.882 -1.919 RESID 10 (V): HA 4.606 4.606 4.688 -0.082 RESID 10 (V): CA 60.392 60.392 59.421 0.971 RESID 10 (V): CB 34.782 34.782 34.823 -0.041 RESID 10 (V): H 8.920 8.920 8.633 0.287 RESID 11 (T): N 118.572 118.572 120.138 -1.566 RESID 11 (T): HA 4.443 4.443 4.387 0.056 RESID 11 (T): CA 62.719 62.719 62.883 -0.164 RESID 11 (T): CB 68.689 68.689 68.689 -0.000 RESID 11 (T): H 8.517 8.517 8.119 0.398 RESID 12 (C): N 126.835 126.835 126.421 0.414 RESID 12 (C): HA 4.671 4.671 4.512 0.159 RESID 12 (C): CA 53.036 53.036 58.256 -5.220 RESID 12 (C): CB 38.892 38.892 27.798 11.094 RESID 12 (C): H 8.970 8.970 8.660 0.310 RESID 13 (H): N 121.091 121.091 122.941 -1.850 RESID 13 (H): HA 4.649 4.649 4.532 0.117 RESID 13 (H): CB 29.498 29.498 31.203 -1.705 RESID 13 (H): H 9.015 9.015 8.579 0.436 RESID 14 (R): N 120.872 120.872 119.514 1.358 RESID 14 (R): HA 4.043 4.043 3.895 0.148 RESID 14 (R): CA 58.962 58.962 58.491 0.471 RESID 14 (R): CB 30.014 30.014 29.918 0.096 RESID 14 (R): H 8.689 8.689 7.638 1.051 RESID 15 (D): N 121.233 121.233 119.033 2.200 RESID 15 (D): HA 4.503 4.503 4.536 -0.033 RESID 15 (D): CA 54.306 54.306 56.371 -2.065 RESID 15 (D): CB 39.107 39.107 41.233 -2.126 RESID 15 (D): H 8.907 8.907 7.720 1.187 RESID 16 (M): N 119.073 119.073 118.108 0.965 RESID 16 (M): HA 4.415 4.415 4.589 -0.174 RESID 16 (M): CA 55.995 55.995 54.802 1.193 RESID 16 (M): CB 32.662 32.662 32.105 0.557 RESID 16 (M): H 7.811 7.811 7.625 0.186 RESID 17 (K): N 120.187 120.187 122.638 -2.451 RESID 17 (K): HA 4.267 4.267 4.129 0.138 RESID 17 (K): CA 55.889 55.889 56.660 -0.771 RESID 17 (K): CB 34.106 34.106 33.472 0.634 RESID 17 (K): H 7.763 7.763 8.592 -0.829 RESID 18 (F): N 115.631 115.631 117.220 -1.589 RESID 18 (F): HA 5.113 5.113 5.165 -0.052 RESID 18 (F): CA 56.971 56.971 56.199 0.772 RESID 18 (F): CB 43.018 43.018 42.700 0.318 RESID 18 (F): H 8.252 8.252 8.106 0.146 RESID 19 (C): N 115.508 115.508 120.408 -4.900 RESID 19 (C): HA 6.002 6.002 5.035 0.967 RESID 19 (C): CA 52.258 52.258 58.389 -6.131 RESID 19 (C): CB 38.627 38.627 27.276 11.351 RESID 19 (C): H 9.343 9.343 9.381 -0.038 RESID 20 (Y): N 128.934 128.934 118.484 10.450 RESID 20 (Y): HA 6.207 6.207 5.835 0.372 RESID 20 (Y): CA 55.701 55.701 55.128 0.573 RESID 20 (Y): CB 43.184 43.184 41.264 1.921 RESID 20 (Y): H 8.871 8.871 9.211 -0.340 RESID 21 (H): N 122.079 122.079 123.918 -1.839 RESID 21 (H): HA 5.283 5.283 4.852 0.431 RESID 21 (H): CA 54.713 54.713 54.421 0.292 RESID 21 (H): CB 31.719 31.719 31.277 0.442 RESID 21 (H): H 8.797 8.797 9.288 -0.491 RESID 22 (N): N 128.444 128.444 126.099 2.345 RESID 22 (N): HA 5.846 5.846 4.968 0.878 RESID 22 (N): CA 52.512 52.512 52.518 -0.006 RESID 22 (N): CB 40.821 40.821 41.710 -0.889 RESID 22 (N): H 9.823 9.823 8.943 0.880 RESID 23 (T): N 116.691 116.691 116.422 0.269 RESID 23 (T): HA 4.604 4.604 4.648 -0.044 RESID 23 (T): CA 57.003 57.003 60.598 -3.595 RESID 23 (T): CB 69.344 69.344 70.341 -0.997 RESID 23 (T): H 8.561 8.561 8.246 0.315 RESID 24 (G): N 110.763 110.763 108.342 2.421 RESID 24 (G): CA 44.993 44.993 44.843 0.150 RESID 24 (G): H 8.608 8.608 8.276 0.332 RESID 25 (M): N 120.520 120.520 121.113 -0.593 RESID 25 (M): HA 4.818 4.818 4.505 0.313 RESID 25 (M): CA 53.892 53.892 52.662 1.230 RESID 25 (M): CB 32.399 32.399 32.986 -0.587 RESID 25 (M): H 8.418 8.418 7.941 0.477 RESID 26 (P): HA 4.377 4.377 4.277 0.100 RESID 26 (P): CA 63.841 63.841 62.799 1.042 RESID 26 (P): CB 31.750 31.750 30.957 0.793 RESID 27 (F): N 118.056 118.056 123.375 -5.319 RESID 27 (F): HA 4.625 4.625 4.702 -0.077 RESID 27 (F): CA 57.332 57.332 55.953 1.379 RESID 27 (F): CB 39.701 39.701 41.034 -1.333 RESID 27 (F): H 7.988 7.988 7.723 0.265 RESID 28 (R): N 121.294 121.294 124.769 -3.475 RESID 28 (R): HA 4.059 4.059 4.166 -0.107 RESID 28 (R): CA 57.142 57.142 57.918 -0.776 RESID 28 (R): CB 29.711 29.711 30.191 -0.480 RESID 28 (R): H 8.333 8.333 9.043 -0.710 RESID 29 (N): N 116.243 116.243 115.376 0.867 RESID 29 (N): HA 4.596 4.596 4.431 0.165 RESID 29 (N): CA 53.795 53.795 54.547 -0.752 RESID 29 (N): CB 38.239 38.239 37.802 0.437 RESID 29 (N): H 8.356 8.356 8.844 -0.488 RESID 30 (L): N 121.660 121.660 121.467 0.193 RESID 30 (L): HA 4.445 4.445 4.608 -0.163 RESID 30 (L): CA 55.203 55.203 54.390 0.813 RESID 30 (L): CB 42.982 42.982 42.432 0.550 RESID 30 (L): H 8.028 8.028 7.698 0.330 RESID 31 (K): N 120.928 120.928 127.073 -6.145 RESID 31 (K): HA 4.378 4.378 4.448 -0.070 RESID 31 (K): CA 56.271 56.271 54.781 1.490 RESID 31 (K): CB 32.230 32.230 30.857 1.373 RESID 31 (K): H 8.306 8.306 8.616 -0.310 RESID 32 (L): N 122.843 122.843 122.601 0.242 RESID 32 (L): HA 4.446 4.446 4.729 -0.283 RESID 32 (L): CA 54.484 54.484 55.000 -0.516 RESID 32 (L): CB 43.404 43.404 42.470 0.934 RESID 32 (L): H 8.027 8.027 7.974 0.053 RESID 33 (I): N 123.311 123.311 125.632 -2.321 RESID 33 (I): HA 4.383 4.383 4.560 -0.177 RESID 33 (I): CA 60.595 60.595 59.493 1.102 RESID 33 (I): CB 38.303 38.303 39.137 -0.834 RESID 33 (I): H 8.327 8.327 8.514 -0.187 RESID 34 (L): N 128.669 128.669 128.876 -0.207 RESID 34 (L): HA 4.794 4.794 4.805 -0.011 RESID 34 (L): CB 42.873 42.873 41.949 0.924 RESID 34 (L): H 8.880 8.880 9.148 -0.268 RESID 35 (Q): N 121.600 121.600 121.110 0.490 RESID 35 (Q): HA 4.588 4.588 4.996 -0.408 RESID 35 (Q): CA 61.390 61.390 55.060 6.330 RESID 35 (Q): CB 33.866 33.866 29.821 4.045 RESID 35 (Q): H 8.210 8.210 8.487 -0.277 RESID 36 (G): N 106.726 106.726 110.211 -3.485 RESID 36 (G): CA 45.878 45.878 43.381 2.497 RESID 36 (G): H 6.121 6.121 7.493 -1.372 RESID 37 (C): N 124.584 124.584 118.495 6.089 RESID 37 (C): HA 5.874 5.874 5.333 0.541 RESID 37 (C): CA 55.955 55.955 58.220 -2.265 RESID 37 (C): CB 48.202 48.202 29.840 18.362 RESID 37 (C): H 8.505 8.505 8.590 -0.085 RESID 38 (S): N 115.036 115.036 119.058 -4.022 RESID 38 (S): HA 4.980 4.980 4.960 0.020 RESID 38 (S): CA 58.792 58.792 56.716 2.076 RESID 38 (S): CB 65.971 65.971 65.321 0.650 RESID 38 (S): H 9.749 9.749 9.339 0.410 RESID 39 (S): N 117.276 117.276 121.294 -4.018 RESID 39 (S): HA 4.827 4.827 5.045 -0.218 RESID 39 (S): CA 60.040 60.040 59.991 0.049 RESID 39 (S): CB 63.784 63.784 64.322 -0.538 RESID 39 (S): H 9.161 9.161 8.998 0.163 RESID 40 (S): N 115.041 115.041 115.529 -0.488 RESID 40 (S): HA 4.660 4.660 4.783 -0.123 RESID 40 (S): CA 55.868 55.868 57.291 -1.423 RESID 40 (S): CB 64.868 64.868 64.942 -0.074 RESID 40 (S): H 7.911 7.911 7.652 0.259 RESID 41 (C): N 124.146 124.146 124.391 -0.245 RESID 41 (C): HA 4.309 4.309 4.262 0.047 RESID 41 (C): CA 57.567 57.567 58.294 -0.727 RESID 41 (C): CB 40.000 40.000 28.041 11.959 RESID 41 (C): H 8.067 8.067 8.149 -0.082 RESID 42 (S): N 118.590 118.590 120.206 -1.616 RESID 42 (S): HA 4.611 4.611 4.496 0.115 RESID 42 (S): CA 59.020 59.020 57.226 1.794 RESID 42 (S): CB 64.112 64.112 63.632 0.480 RESID 42 (S): H 8.491 8.491 8.668 -0.177 RESID 43 (E): N 118.830 118.830 127.346 -8.516 RESID 43 (E): HA 4.649 4.649 4.100 0.549 RESID 43 (E): CA 56.856 56.856 56.833 0.023 RESID 43 (E): CB 29.206 29.206 28.469 0.737 RESID 43 (E): H 8.861 8.861 8.735 0.126 RESID 44 (T): N 117.954 117.954 118.948 -0.994 RESID 44 (T): HA 4.619 4.619 4.482 0.137 RESID 44 (T): CB 72.341 72.341 70.458 1.883 RESID 44 (T): H 9.030 9.030 7.879 1.151 RESID 45 (E): N 127.100 127.100 119.319 7.781 RESID 45 (E): HA 4.094 4.094 4.341 -0.247 RESID 45 (E): CA 58.934 58.934 58.061 0.873 RESID 45 (E): CB 27.009 27.009 30.011 -3.002 RESID 45 (E): H 8.837 8.837 8.657 0.180 RESID 46 (N): HA 4.902 4.902 4.585 0.317 RESID 46 (N): CA 53.244 53.244 53.362 -0.118 RESID 46 (N): CB 40.053 40.053 38.869 1.184 RESID 46 (N): H 8.018 8.018 8.145 -0.127 RESID 47 (N): N 120.765 120.765 118.221 2.544 RESID 47 (N): HA 5.362 5.362 4.750 0.612 RESID 47 (N): CA 53.979 53.979 53.392 0.587 RESID 47 (N): CB 41.749 41.749 38.591 3.158 RESID 47 (N): H 7.835 7.835 7.900 -0.065 RESID 48 (K): N 123.576 123.576 127.890 -4.314 RESID 48 (K): HA 4.842 4.842 4.523 0.319 RESID 48 (K): CB 34.398 34.398 33.502 0.896 RESID 48 (K): H 8.548 8.548 8.486 0.062 RESID 49 (C): N 116.141 116.141 123.162 -7.021 RESID 49 (C): HA 5.553 5.553 5.838 -0.285 RESID 49 (C): CA 53.386 53.386 57.648 -4.262 RESID 49 (C): CB 44.935 44.935 28.284 16.651 RESID 49 (C): H 8.873 8.873 8.715 0.158 RESID 50 (C): N 118.484 118.484 122.617 -4.133 RESID 50 (C): HA 5.265 5.265 5.260 0.005 RESID 50 (C): CA 55.983 55.983 56.893 -0.910 RESID 50 (C): CB 46.111 46.111 31.100 15.011 RESID 50 (C): H 9.389 9.389 9.485 -0.096 RESID 51 (S): N 115.213 115.213 117.156 -1.943 RESID 51 (S): HA 5.016 5.016 4.875 0.141 RESID 51 (S): CA 58.118 58.118 58.134 -0.016 RESID 51 (S): CB 64.457 64.457 62.570 1.887 RESID 51 (S): H 9.290 9.290 8.602 0.688 RESID 52 (T): N 112.156 112.156 114.419 -2.263 RESID 52 (T): HA 4.692 4.692 4.540 0.152 RESID 52 (T): CA 59.835 59.835 60.398 -0.563 RESID 52 (T): CB 71.872 71.872 71.738 0.134 RESID 52 (T): H 7.624 7.624 7.339 0.285 RESID 53 (D): N 119.869 119.869 123.496 -3.627 RESID 53 (D): HA 4.970 4.970 4.386 0.584 RESID 53 (D): CA 55.485 55.485 56.172 -0.687 RESID 53 (D): CB 40.722 40.722 40.462 0.260 RESID 53 (D): H 8.410 8.410 8.639 -0.229 RESID 54 (R): N 111.677 111.677 116.332 -4.655 RESID 54 (R): HA 3.185 3.185 3.544 -0.359 RESID 54 (R): CA 57.962 57.962 57.781 0.181 RESID 54 (R): CB 28.429 28.429 27.243 1.186 RESID 54 (R): H 9.306 9.306 8.666 0.640 RESID 55 (C): HA 4.561 4.561 4.425 0.136 RESID 55 (C): CA 57.814 57.814 59.329 -1.515 RESID 55 (C): CB 46.236 46.236 26.686 19.550 RESID 55 (C): H 7.995 7.995 7.910 0.085 RESID 56 (N): N 121.881 121.881 117.965 3.916 RESID 56 (N): HA 4.810 4.810 4.650 0.160 RESID 56 (N): CA 52.366 52.366 52.632 -0.266 RESID 56 (N): CB 37.837 37.837 37.239 0.598 RESID 56 (N): H 8.755 8.755 8.478 0.277 N HA C CA CB H RESID 3 (C): -2.813 0.349 ----- -6.247 10.474 -0.276 RESID 4 (F): -0.706 -0.330 ----- ----- 2.419 0.388 RESID 5 (Q): -2.908 0.205 ----- -1.632 2.898 1.540 RESID 6 (H): 2.515 -0.220 ----- 0.801 -2.379 1.388 RESID 7 (G): -1.548 ----- ----- 0.517 ----- -0.092 RESID 8 (K): -0.494 -0.035 ----- ----- 0.314 -0.160 RESID 9 (V): 0.665 -0.107 ----- 1.177 -3.561 0.131 RESID 10 (V): -1.919 -0.082 ----- 0.971 -0.041 0.287 RESID 11 (T): -1.566 0.056 ----- -0.164 -0.000 0.398 RESID 12 (C): 0.414 0.159 ----- -5.220 11.094 0.310 RESID 13 (H): -1.850 0.117 ----- ----- -1.705 0.436 RESID 14 (R): 1.358 0.148 ----- 0.471 0.096 1.051 RESID 15 (D): 2.200 -0.033 ----- -2.065 -2.126 1.187 RESID 16 (M): 0.965 -0.174 ----- 1.193 0.557 0.186 RESID 17 (K): -2.451 0.138 ----- -0.771 0.634 -0.829 RESID 18 (F): -1.589 -0.052 ----- 0.772 0.318 0.146 RESID 19 (C): -4.900 0.967 ----- -6.131 11.351 -0.038 RESID 20 (Y): 10.450 0.372 ----- 0.573 1.921 -0.340 RESID 21 (H): -1.839 0.431 ----- 0.292 0.442 -0.491 RESID 22 (N): 2.345 0.878 ----- -0.006 -0.889 0.880 RESID 23 (T): 0.269 -0.044 ----- -3.595 -0.997 0.315 RESID 24 (G): 2.421 ----- ----- 0.150 ----- 0.332 RESID 25 (M): -0.593 0.313 ----- 1.230 -0.587 0.477 RESID 26 (P): ----- 0.100 ----- 1.042 0.793 ----- RESID 27 (F): -5.319 -0.077 ----- 1.379 -1.333 0.265 RESID 28 (R): -3.475 -0.107 ----- -0.776 -0.480 -0.710 RESID 29 (N): 0.867 0.165 ----- -0.752 0.437 -0.488 RESID 30 (L): 0.193 -0.163 ----- 0.813 0.550 0.330 RESID 31 (K): -6.145 -0.070 ----- 1.490 1.373 -0.310 RESID 32 (L): 0.242 -0.283 ----- -0.516 0.934 0.053 RESID 33 (I): -2.321 -0.177 ----- 1.102 -0.834 -0.187 RESID 34 (L): -0.207 -0.011 ----- ----- 0.924 -0.268 RESID 35 (Q): 0.490 -0.408 ----- 6.330 4.045 -0.277 RESID 36 (G): -3.485 ----- ----- 2.497 ----- -1.372 RESID 37 (C): 6.089 0.541 ----- -2.265 18.362 -0.085 RESID 38 (S): -4.022 0.020 ----- 2.076 0.650 0.410 RESID 39 (S): -4.018 -0.218 ----- 0.049 -0.538 0.163 RESID 40 (S): -0.488 -0.123 ----- -1.423 -0.074 0.259 RESID 41 (C): -0.245 0.047 ----- -0.727 11.959 -0.082 RESID 42 (S): -1.616 0.115 ----- 1.794 0.480 -0.177 RESID 43 (E): -8.516 0.549 ----- 0.023 0.737 0.126 RESID 44 (T): -0.994 0.137 ----- ----- 1.883 1.151 RESID 45 (E): 7.781 -0.247 ----- 0.873 -3.002 0.180 RESID 46 (N): ----- 0.317 ----- -0.118 1.184 -0.127 RESID 47 (N): 2.544 0.612 ----- 0.587 3.158 -0.065 RESID 48 (K): -4.314 0.319 ----- ----- 0.896 0.062 RESID 49 (C): -7.021 -0.285 ----- -4.262 16.651 0.158 RESID 50 (C): -4.133 0.005 ----- -0.910 15.011 -0.096 RESID 51 (S): -1.943 0.141 ----- -0.016 1.887 0.688 RESID 52 (T): -2.263 0.152 ----- -0.563 0.134 0.285 RESID 53 (D): -3.627 0.584 ----- -0.687 0.260 -0.229 RESID 54 (R): -4.655 -0.359 ----- 0.181 1.186 0.640 RESID 55 (C): ----- 0.136 ----- -1.515 19.550 0.085 RESID 56 (N): 3.916 0.160 ----- -0.266 0.598 0.277 DATA CS_STAT_INFO N RMS: 3.619 ppm Count: 52 Average Difference: 0.828 +/- 3.558 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 58 Average Difference: -0.086 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.143 ppm Count: 49 Average Difference: 0.252 +/- 2.151 ppm DATA CS_STAT_INFO CB RMS: 5.949 ppm Count: 52 Average Difference: -2.390 +/- 5.501 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 54 Average Difference: -0.128 +/- 0.549 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.916 4.436 RESID 2 (K): HA 5.390 5.390 5.495 -0.105 RESID 2 (K): CA 54.402 54.402 54.567 -0.165 RESID 2 (K): CB 29.734 29.734 32.996 -3.262 RESID 2 (K): H 8.381 8.381 8.312 0.069 RESID 3 (C): N 117.974 117.974 120.748 -2.774 RESID 3 (C): HA 4.959 4.959 4.563 0.396 RESID 3 (C): CA 51.272 51.272 58.232 -6.960 RESID 3 (C): CB 42.039 42.039 32.323 9.716 RESID 3 (C): H 8.394 8.394 8.840 -0.446 RESID 4 (F): N 120.016 120.016 121.036 -1.020 RESID 4 (F): HA 4.606 4.606 5.071 -0.465 RESID 4 (F): CB 39.719 39.719 37.084 2.635 RESID 4 (F): H 9.550 9.550 9.146 0.404 RESID 5 (Q): N 120.517 120.517 123.117 -2.600 RESID 5 (Q): HA 4.422 4.422 4.593 -0.171 RESID 5 (Q): CA 56.003 56.003 57.743 -1.740 RESID 5 (Q): CB 32.594 32.594 30.007 2.587 RESID 5 (Q): H 9.406 9.406 7.940 1.466 RESID 6 (H): N 118.478 118.478 116.818 1.660 RESID 6 (H): HA 4.478 4.478 4.620 -0.142 RESID 6 (H): CA 56.627 56.627 56.125 0.502 RESID 6 (H): CB 27.976 27.976 30.384 -2.408 RESID 6 (H): H 8.827 8.827 7.680 1.147 RESID 7 (G): N 103.072 103.072 107.851 -4.779 RESID 7 (G): CA 45.924 45.924 45.569 0.355 RESID 7 (G): H 8.440 8.440 8.632 -0.192 RESID 8 (K): N 119.909 119.909 121.900 -1.991 RESID 8 (K): HA 4.828 4.828 4.593 0.235 RESID 8 (K): CB 35.493 35.493 33.508 1.985 RESID 8 (K): H 7.703 7.703 8.080 -0.377 RESID 9 (V): N 122.232 122.232 122.291 -0.059 RESID 9 (V): HA 3.812 3.812 3.940 -0.128 RESID 9 (V): CA 63.286 63.286 62.626 0.660 RESID 9 (V): CB 26.812 26.812 29.943 -3.131 RESID 9 (V): H 8.552 8.552 8.471 0.081 RESID 10 (V): N 123.963 123.963 125.627 -1.664 RESID 10 (V): HA 4.606 4.606 4.582 0.024 RESID 10 (V): CA 60.392 60.392 59.368 1.024 RESID 10 (V): CB 34.782 34.782 34.600 0.182 RESID 10 (V): H 8.920 8.920 8.900 0.020 RESID 11 (T): N 118.572 118.572 119.246 -0.674 RESID 11 (T): HA 4.443 4.443 4.684 -0.241 RESID 11 (T): CA 62.719 62.719 62.256 0.463 RESID 11 (T): CB 68.689 68.689 68.487 0.202 RESID 11 (T): H 8.517 8.517 8.292 0.225 RESID 12 (C): N 126.835 126.835 126.058 0.777 RESID 12 (C): HA 4.671 4.671 4.405 0.266 RESID 12 (C): CA 53.036 53.036 58.708 -5.671 RESID 12 (C): CB 38.892 38.892 27.382 11.510 RESID 12 (C): H 8.970 8.970 8.827 0.143 RESID 13 (H): N 121.091 121.091 121.103 -0.012 RESID 13 (H): HA 4.649 4.649 4.449 0.200 RESID 13 (H): CB 29.498 29.498 31.052 -1.554 RESID 13 (H): H 9.015 9.015 8.481 0.534 RESID 14 (R): N 120.872 120.872 122.087 -1.215 RESID 14 (R): HA 4.043 4.043 3.884 0.159 RESID 14 (R): CA 58.962 58.962 59.012 -0.050 RESID 14 (R): CB 30.014 30.014 29.920 0.094 RESID 14 (R): H 8.689 8.689 8.314 0.375 RESID 15 (D): N 121.233 121.233 116.823 4.410 RESID 15 (D): HA 4.503 4.503 4.588 -0.085 RESID 15 (D): CA 54.306 54.306 55.023 -0.717 RESID 15 (D): CB 39.107 39.107 41.156 -2.049 RESID 15 (D): H 8.907 8.907 7.280 1.627 RESID 16 (M): N 119.073 119.073 118.047 1.026 RESID 16 (M): HA 4.415 4.415 4.681 -0.266 RESID 16 (M): CA 55.995 55.995 54.202 1.794 RESID 16 (M): CB 32.662 32.662 31.835 0.827 RESID 16 (M): H 7.811 7.811 7.489 0.322 RESID 17 (K): N 120.187 120.187 121.034 -0.847 RESID 17 (K): HA 4.267 4.267 4.113 0.154 RESID 17 (K): CA 55.889 55.889 57.411 -1.522 RESID 17 (K): CB 34.106 34.106 33.119 0.987 RESID 17 (K): H 7.763 7.763 8.153 -0.390 RESID 18 (F): N 115.631 115.631 116.708 -1.077 RESID 18 (F): HA 5.113 5.113 5.200 -0.087 RESID 18 (F): CA 56.971 56.971 56.424 0.547 RESID 18 (F): CB 43.018 43.018 43.278 -0.260 RESID 18 (F): H 8.252 8.252 8.114 0.138 RESID 19 (C): N 115.508 115.508 118.955 -3.447 RESID 19 (C): HA 6.002 6.002 5.543 0.459 RESID 19 (C): CA 52.258 52.258 57.750 -5.492 RESID 19 (C): CB 38.627 38.627 29.191 9.436 RESID 19 (C): H 9.343 9.343 9.477 -0.134 RESID 20 (Y): N 128.934 128.934 117.759 11.175 RESID 20 (Y): HA 6.207 6.207 5.861 0.346 RESID 20 (Y): CA 55.701 55.701 54.849 0.852 RESID 20 (Y): CB 43.184 43.184 41.336 1.849 RESID 20 (Y): H 8.871 8.871 9.108 -0.237 RESID 21 (H): N 122.079 122.079 121.489 0.590 RESID 21 (H): HA 5.283 5.283 4.867 0.416 RESID 21 (H): CA 54.713 54.713 55.107 -0.394 RESID 21 (H): CB 31.719 31.719 32.113 -0.394 RESID 21 (H): H 8.797 8.797 9.268 -0.471 RESID 22 (N): N 128.444 128.444 128.060 0.384 RESID 22 (N): HA 5.846 5.846 5.553 0.293 RESID 22 (N): CA 52.512 52.512 52.795 -0.283 RESID 22 (N): CB 40.821 40.821 39.817 1.004 RESID 22 (N): H 9.823 9.823 8.338 1.485 RESID 23 (T): N 116.691 116.691 119.085 -2.394 RESID 23 (T): HA 4.604 4.604 4.626 -0.022 RESID 23 (T): CA 57.003 57.003 60.869 -3.866 RESID 23 (T): CB 69.344 69.344 69.936 -0.592 RESID 23 (T): H 8.561 8.561 8.696 -0.135 RESID 24 (G): N 110.763 110.763 110.849 -0.086 RESID 24 (G): CA 44.993 44.993 45.312 -0.319 RESID 24 (G): H 8.608 8.608 8.563 0.045 RESID 25 (M): N 120.520 120.520 122.544 -2.024 RESID 25 (M): HA 4.818 4.818 4.776 0.042 RESID 25 (M): CA 53.892 53.892 54.198 -0.306 RESID 25 (M): CB 32.399 32.399 31.990 0.409 RESID 25 (M): H 8.418 8.418 8.018 0.400 RESID 26 (P): HA 4.377 4.377 4.559 -0.182 RESID 26 (P): CA 63.841 63.841 62.560 1.281 RESID 26 (P): CB 31.750 31.750 32.510 -0.760 RESID 27 (F): N 118.056 118.056 119.770 -1.714 RESID 27 (F): HA 4.625 4.625 4.714 -0.089 RESID 27 (F): CA 57.332 57.332 57.028 0.304 RESID 27 (F): CB 39.701 39.701 41.963 -2.262 RESID 27 (F): H 7.988 7.988 8.200 -0.212 RESID 28 (R): N 121.294 121.294 123.070 -1.776 RESID 28 (R): HA 4.059 4.059 4.582 -0.523 RESID 28 (R): CA 57.142 57.142 55.900 1.242 RESID 28 (R): CB 29.711 29.711 31.062 -1.351 RESID 28 (R): H 8.333 8.333 8.783 -0.450 RESID 29 (N): N 116.243 116.243 117.086 -0.843 RESID 29 (N): HA 4.596 4.596 4.372 0.224 RESID 29 (N): CA 53.795 53.795 54.206 -0.411 RESID 29 (N): CB 38.239 38.239 37.788 0.451 RESID 29 (N): H 8.356 8.356 8.979 -0.623 RESID 30 (L): N 121.660 121.660 117.639 4.021 RESID 30 (L): HA 4.445 4.445 4.422 0.023 RESID 30 (L): CA 55.203 55.203 54.590 0.613 RESID 30 (L): CB 42.982 42.982 44.437 -1.455 RESID 30 (L): H 8.028 8.028 7.337 0.691 RESID 31 (K): N 120.928 120.928 124.224 -3.296 RESID 31 (K): HA 4.378 4.378 4.541 -0.163 RESID 31 (K): CA 56.271 56.271 54.912 1.359 RESID 31 (K): CB 32.230 32.230 32.258 -0.028 RESID 31 (K): H 8.306 8.306 8.372 -0.066 RESID 32 (L): N 122.843 122.843 125.935 -3.092 RESID 32 (L): HA 4.446 4.446 4.212 0.234 RESID 32 (L): CA 54.484 54.484 54.236 0.248 RESID 32 (L): CB 43.404 43.404 41.861 1.543 RESID 32 (L): H 8.027 8.027 7.881 0.146 RESID 33 (I): N 123.311 123.311 129.272 -5.961 RESID 33 (I): HA 4.383 4.383 4.301 0.082 RESID 33 (I): CA 60.595 60.595 59.540 1.055 RESID 33 (I): CB 38.303 38.303 39.126 -0.823 RESID 33 (I): H 8.327 8.327 8.123 0.204 RESID 34 (L): N 128.669 128.669 131.522 -2.853 RESID 34 (L): HA 4.794 4.794 4.451 0.343 RESID 34 (L): CB 42.873 42.873 40.539 2.333 RESID 34 (L): H 8.880 8.880 8.668 0.212 RESID 35 (Q): N 121.600 121.600 120.672 0.928 RESID 35 (Q): HA 4.588 4.588 5.126 -0.538 RESID 35 (Q): CA 61.390 61.390 53.921 7.469 RESID 35 (Q): CB 33.866 33.866 30.662 3.204 RESID 35 (Q): H 8.210 8.210 7.896 0.314 RESID 36 (G): N 106.726 106.726 109.941 -3.215 RESID 36 (G): CA 45.878 45.878 43.875 2.003 RESID 36 (G): H 6.121 6.121 7.109 -0.988 RESID 37 (C): N 124.584 124.584 119.260 5.324 RESID 37 (C): HA 5.874 5.874 5.360 0.514 RESID 37 (C): CA 55.955 55.955 57.897 -1.942 RESID 37 (C): CB 48.202 48.202 29.633 18.569 RESID 37 (C): H 8.505 8.505 8.604 -0.099 RESID 38 (S): N 115.036 115.036 117.908 -2.872 RESID 38 (S): HA 4.980 4.980 4.934 0.046 RESID 38 (S): CA 58.792 58.792 56.846 1.946 RESID 38 (S): CB 65.971 65.971 66.566 -0.595 RESID 38 (S): H 9.749 9.749 9.335 0.414 RESID 39 (S): N 117.276 117.276 118.953 -1.677 RESID 39 (S): HA 4.827 4.827 5.001 -0.174 RESID 39 (S): CA 60.040 60.040 58.998 1.042 RESID 39 (S): CB 63.784 63.784 63.785 -0.001 RESID 39 (S): H 9.161 9.161 9.008 0.153 RESID 40 (S): N 115.041 115.041 114.551 0.490 RESID 40 (S): HA 4.660 4.660 4.792 -0.132 RESID 40 (S): CA 55.868 55.868 56.832 -0.964 RESID 40 (S): CB 64.868 64.868 65.988 -1.120 RESID 40 (S): H 7.911 7.911 7.742 0.169 RESID 41 (C): N 124.146 124.146 120.385 3.761 RESID 41 (C): HA 4.309 4.309 4.326 -0.017 RESID 41 (C): CA 57.567 57.567 57.621 -0.054 RESID 41 (C): CB 40.000 40.000 26.384 13.616 RESID 41 (C): H 8.067 8.067 8.151 -0.084 RESID 42 (S): N 118.590 118.590 123.743 -5.153 RESID 42 (S): HA 4.611 4.611 4.487 0.124 RESID 42 (S): CA 59.020 59.020 57.289 1.731 RESID 42 (S): CB 64.112 64.112 63.361 0.750 RESID 42 (S): H 8.491 8.491 8.639 -0.148 RESID 43 (E): N 118.830 118.830 127.125 -8.295 RESID 43 (E): HA 4.649 4.649 4.288 0.361 RESID 43 (E): CA 56.856 56.856 56.909 -0.053 RESID 43 (E): CB 29.206 29.206 29.289 -0.083 RESID 43 (E): H 8.861 8.861 8.605 0.256 RESID 44 (T): N 117.954 117.954 116.902 1.052 RESID 44 (T): HA 4.619 4.619 4.707 -0.088 RESID 44 (T): CB 72.341 72.341 70.950 1.391 RESID 44 (T): H 9.030 9.030 8.274 0.756 RESID 45 (E): N 127.100 127.100 119.829 7.271 RESID 45 (E): HA 4.094 4.094 4.198 -0.104 RESID 45 (E): CA 58.934 58.934 58.386 0.547 RESID 45 (E): CB 27.009 27.009 29.883 -2.874 RESID 45 (E): H 8.837 8.837 8.886 -0.049 RESID 46 (N): HA 4.902 4.902 4.949 -0.047 RESID 46 (N): CA 53.244 53.244 54.679 -1.435 RESID 46 (N): CB 40.053 40.053 39.541 0.512 RESID 46 (N): H 8.018 8.018 8.039 -0.021 RESID 47 (N): N 120.765 120.765 118.384 2.381 RESID 47 (N): HA 5.362 5.362 5.138 0.224 RESID 47 (N): CA 53.979 53.979 52.706 1.273 RESID 47 (N): CB 41.749 41.749 39.482 2.267 RESID 47 (N): H 7.835 7.835 8.246 -0.411 RESID 48 (K): N 123.576 123.576 127.895 -4.319 RESID 48 (K): HA 4.842 4.842 4.855 -0.013 RESID 48 (K): CB 34.398 34.398 34.133 0.265 RESID 48 (K): H 8.548 8.548 8.792 -0.244 RESID 49 (C): N 116.141 116.141 120.104 -3.963 RESID 49 (C): HA 5.553 5.553 5.901 -0.348 RESID 49 (C): CA 53.386 53.386 55.739 -2.353 RESID 49 (C): CB 44.935 44.935 27.442 17.493 RESID 49 (C): H 8.873 8.873 8.767 0.106 RESID 50 (C): N 118.484 118.484 120.905 -2.421 RESID 50 (C): HA 5.265 5.265 4.931 0.334 RESID 50 (C): CA 55.983 55.983 57.524 -1.541 RESID 50 (C): CB 46.111 46.111 31.165 14.946 RESID 50 (C): H 9.389 9.389 9.454 -0.065 RESID 51 (S): N 115.213 115.213 116.973 -1.760 RESID 51 (S): HA 5.016 5.016 4.768 0.248 RESID 51 (S): CA 58.118 58.118 58.426 -0.308 RESID 51 (S): CB 64.457 64.457 63.296 1.161 RESID 51 (S): H 9.290 9.290 8.748 0.542 RESID 52 (T): N 112.156 112.156 114.476 -2.320 RESID 52 (T): HA 4.692 4.692 4.574 0.118 RESID 52 (T): CA 59.835 59.835 60.765 -0.930 RESID 52 (T): CB 71.872 71.872 70.953 0.919 RESID 52 (T): H 7.624 7.624 7.330 0.294 RESID 53 (D): N 119.869 119.869 122.637 -2.768 RESID 53 (D): HA 4.970 4.970 4.368 0.602 RESID 53 (D): CA 55.485 55.485 55.467 0.018 RESID 53 (D): CB 40.722 40.722 40.597 0.125 RESID 53 (D): H 8.410 8.410 8.669 -0.259 RESID 54 (R): N 111.677 111.677 120.612 -8.935 RESID 54 (R): HA 3.185 3.185 3.545 -0.360 RESID 54 (R): CA 57.962 57.962 57.049 0.913 RESID 54 (R): CB 28.429 28.429 26.877 1.552 RESID 54 (R): H 9.306 9.306 8.749 0.557 RESID 55 (C): HA 4.561 4.561 4.384 0.177 RESID 55 (C): CA 57.814 57.814 59.365 -1.551 RESID 55 (C): CB 46.236 46.236 27.811 18.424 RESID 55 (C): H 7.995 7.995 8.052 -0.057 RESID 56 (N): N 121.881 121.881 120.382 1.499 RESID 56 (N): HA 4.810 4.810 4.544 0.266 RESID 56 (N): CA 52.366 52.366 52.584 -0.218 RESID 56 (N): CB 37.837 37.837 36.478 1.359 RESID 56 (N): H 8.755 8.755 8.596 0.159 N HA C CA CB H RESID 3 (C): -2.774 0.396 ----- -6.960 9.716 -0.446 RESID 4 (F): -1.020 -0.465 ----- ----- 2.635 0.404 RESID 5 (Q): -2.600 -0.171 ----- -1.740 2.587 1.466 RESID 6 (H): 1.660 -0.142 ----- 0.502 -2.408 1.147 RESID 7 (G): -4.779 ----- ----- 0.355 ----- -0.192 RESID 8 (K): -1.991 0.235 ----- ----- 1.985 -0.377 RESID 9 (V): -0.059 -0.128 ----- 0.660 -3.131 0.081 RESID 10 (V): -1.664 0.024 ----- 1.024 0.182 0.020 RESID 11 (T): -0.674 -0.241 ----- 0.463 0.202 0.225 RESID 12 (C): 0.777 0.266 ----- -5.671 11.510 0.143 RESID 13 (H): -0.012 0.200 ----- ----- -1.554 0.534 RESID 14 (R): -1.215 0.159 ----- -0.050 0.094 0.375 RESID 15 (D): 4.410 -0.085 ----- -0.717 -2.049 1.627 RESID 16 (M): 1.026 -0.266 ----- 1.794 0.827 0.322 RESID 17 (K): -0.847 0.154 ----- -1.522 0.987 -0.390 RESID 18 (F): -1.077 -0.087 ----- 0.547 -0.260 0.138 RESID 19 (C): -3.447 0.459 ----- -5.492 9.436 -0.134 RESID 20 (Y): 11.175 0.346 ----- 0.852 1.849 -0.237 RESID 21 (H): 0.590 0.416 ----- -0.394 -0.394 -0.471 RESID 22 (N): 0.384 0.293 ----- -0.283 1.004 1.485 RESID 23 (T): -2.394 -0.022 ----- -3.866 -0.592 -0.135 RESID 24 (G): -0.086 ----- ----- -0.319 ----- 0.045 RESID 25 (M): -2.024 0.042 ----- -0.306 0.409 0.400 RESID 26 (P): ----- -0.182 ----- 1.281 -0.760 ----- RESID 27 (F): -1.714 -0.089 ----- 0.304 -2.262 -0.212 RESID 28 (R): -1.776 -0.523 ----- 1.242 -1.351 -0.450 RESID 29 (N): -0.843 0.224 ----- -0.411 0.451 -0.623 RESID 30 (L): 4.021 0.023 ----- 0.613 -1.455 0.691 RESID 31 (K): -3.296 -0.163 ----- 1.359 -0.028 -0.066 RESID 32 (L): -3.092 0.234 ----- 0.248 1.543 0.146 RESID 33 (I): -5.961 0.082 ----- 1.055 -0.823 0.204 RESID 34 (L): -2.853 0.343 ----- ----- 2.333 0.212 RESID 35 (Q): 0.928 -0.538 ----- 7.469 3.204 0.314 RESID 36 (G): -3.215 ----- ----- 2.003 ----- -0.988 RESID 37 (C): 5.324 0.514 ----- -1.942 18.569 -0.099 RESID 38 (S): -2.872 0.046 ----- 1.946 -0.595 0.414 RESID 39 (S): -1.677 -0.174 ----- 1.042 -0.001 0.153 RESID 40 (S): 0.490 -0.132 ----- -0.964 -1.120 0.169 RESID 41 (C): 3.761 -0.017 ----- -0.054 13.616 -0.084 RESID 42 (S): -5.153 0.124 ----- 1.731 0.750 -0.148 RESID 43 (E): -8.295 0.361 ----- -0.053 -0.083 0.256 RESID 44 (T): 1.052 -0.088 ----- ----- 1.391 0.756 RESID 45 (E): 7.271 -0.104 ----- 0.547 -2.874 -0.049 RESID 46 (N): ----- -0.047 ----- -1.435 0.512 -0.021 RESID 47 (N): 2.381 0.224 ----- 1.273 2.267 -0.411 RESID 48 (K): -4.319 -0.013 ----- ----- 0.265 -0.244 RESID 49 (C): -3.963 -0.348 ----- -2.353 17.493 0.106 RESID 50 (C): -2.421 0.334 ----- -1.541 14.946 -0.065 RESID 51 (S): -1.760 0.248 ----- -0.308 1.161 0.542 RESID 52 (T): -2.320 0.118 ----- -0.930 0.919 0.294 RESID 53 (D): -2.768 0.602 ----- 0.018 0.125 -0.259 RESID 54 (R): -8.935 -0.360 ----- 0.913 1.552 0.557 RESID 55 (C): ----- 0.177 ----- -1.551 18.424 -0.057 RESID 56 (N): 1.499 0.266 ----- -0.218 1.359 0.159 DATA CS_STAT_INFO N RMS: 3.630 ppm Count: 52 Average Difference: 0.821 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 58 Average Difference: -0.057 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.184 ppm Count: 49 Average Difference: 0.204 +/- 2.197 ppm DATA CS_STAT_INFO CB RMS: 5.925 ppm Count: 52 Average Difference: -2.294 +/- 5.516 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 54 Average Difference: -0.135 +/- 0.502 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.198 5.154 RESID 2 (K): HA 5.390 5.390 5.238 0.152 RESID 2 (K): CA 54.402 54.402 54.469 -0.067 RESID 2 (K): CB 29.734 29.734 33.440 -3.706 RESID 2 (K): H 8.381 8.381 9.192 -0.811 RESID 3 (C): N 117.974 117.974 120.669 -2.695 RESID 3 (C): HA 4.959 4.959 4.437 0.522 RESID 3 (C): CA 51.272 51.272 58.263 -6.991 RESID 3 (C): CB 42.039 42.039 32.183 9.856 RESID 3 (C): H 8.394 8.394 8.519 -0.125 RESID 4 (F): N 120.016 120.016 121.080 -1.064 RESID 4 (F): HA 4.606 4.606 4.873 -0.267 RESID 4 (F): CB 39.719 39.719 37.111 2.608 RESID 4 (F): H 9.550 9.550 9.071 0.479 RESID 5 (Q): N 120.517 120.517 122.910 -2.393 RESID 5 (Q): HA 4.422 4.422 4.432 -0.010 RESID 5 (Q): CA 56.003 56.003 57.464 -1.461 RESID 5 (Q): CB 32.594 32.594 29.835 2.759 RESID 5 (Q): H 9.406 9.406 7.795 1.611 RESID 6 (H): N 118.478 118.478 116.722 1.756 RESID 6 (H): HA 4.478 4.478 4.712 -0.234 RESID 6 (H): CA 56.627 56.627 55.636 0.991 RESID 6 (H): CB 27.976 27.976 30.482 -2.506 RESID 6 (H): H 8.827 8.827 7.418 1.409 RESID 7 (G): N 103.072 103.072 106.048 -2.976 RESID 7 (G): CA 45.924 45.924 45.923 0.001 RESID 7 (G): H 8.440 8.440 8.616 -0.176 RESID 8 (K): N 119.909 119.909 120.850 -0.941 RESID 8 (K): HA 4.828 4.828 4.852 -0.024 RESID 8 (K): CB 35.493 35.493 35.129 0.364 RESID 8 (K): H 7.703 7.703 7.783 -0.080 RESID 9 (V): N 122.232 122.232 121.847 0.385 RESID 9 (V): HA 3.812 3.812 3.880 -0.068 RESID 9 (V): CA 63.286 63.286 62.963 0.323 RESID 9 (V): CB 26.812 26.812 31.053 -4.242 RESID 9 (V): H 8.552 8.552 8.470 0.082 RESID 10 (V): N 123.963 123.963 124.887 -0.924 RESID 10 (V): HA 4.606 4.606 4.631 -0.025 RESID 10 (V): CA 60.392 60.392 59.316 1.076 RESID 10 (V): CB 34.782 34.782 35.154 -0.371 RESID 10 (V): H 8.920 8.920 8.620 0.300 RESID 11 (T): N 118.572 118.572 119.523 -0.951 RESID 11 (T): HA 4.443 4.443 4.354 0.089 RESID 11 (T): CA 62.719 62.719 62.276 0.444 RESID 11 (T): CB 68.689 68.689 68.528 0.161 RESID 11 (T): H 8.517 8.517 8.144 0.373 RESID 12 (C): N 126.835 126.835 125.700 1.135 RESID 12 (C): HA 4.671 4.671 4.451 0.220 RESID 12 (C): CA 53.036 53.036 58.981 -5.945 RESID 12 (C): CB 38.892 38.892 27.399 11.493 RESID 12 (C): H 8.970 8.970 8.220 0.750 RESID 13 (H): N 121.091 121.091 122.632 -1.541 RESID 13 (H): HA 4.649 4.649 4.451 0.198 RESID 13 (H): CB 29.498 29.498 31.361 -1.863 RESID 13 (H): H 9.015 9.015 8.457 0.558 RESID 14 (R): N 120.872 120.872 120.907 -0.035 RESID 14 (R): HA 4.043 4.043 3.896 0.147 RESID 14 (R): CA 58.962 58.962 59.076 -0.114 RESID 14 (R): CB 30.014 30.014 30.000 0.014 RESID 14 (R): H 8.689 8.689 8.100 0.589 RESID 15 (D): N 121.233 121.233 118.446 2.787 RESID 15 (D): HA 4.503 4.503 4.607 -0.104 RESID 15 (D): CA 54.306 54.306 56.301 -1.995 RESID 15 (D): CB 39.107 39.107 41.093 -1.986 RESID 15 (D): H 8.907 8.907 7.894 1.013 RESID 16 (M): N 119.073 119.073 118.410 0.663 RESID 16 (M): HA 4.415 4.415 4.718 -0.303 RESID 16 (M): CA 55.995 55.995 54.533 1.462 RESID 16 (M): CB 32.662 32.662 31.597 1.065 RESID 16 (M): H 7.811 7.811 7.787 0.024 RESID 17 (K): N 120.187 120.187 122.072 -1.885 RESID 17 (K): HA 4.267 4.267 4.181 0.086 RESID 17 (K): CA 55.889 55.889 56.737 -0.848 RESID 17 (K): CB 34.106 34.106 33.373 0.733 RESID 17 (K): H 7.763 7.763 8.258 -0.495 RESID 18 (F): N 115.631 115.631 118.198 -2.567 RESID 18 (F): HA 5.113 5.113 5.203 -0.090 RESID 18 (F): CA 56.971 56.971 56.147 0.824 RESID 18 (F): CB 43.018 43.018 41.602 1.416 RESID 18 (F): H 8.252 8.252 8.046 0.206 RESID 19 (C): N 115.508 115.508 123.433 -7.925 RESID 19 (C): HA 6.002 6.002 5.089 0.913 RESID 19 (C): CA 52.258 52.258 58.483 -6.225 RESID 19 (C): CB 38.627 38.627 26.543 12.084 RESID 19 (C): H 9.343 9.343 9.183 0.160 RESID 20 (Y): N 128.934 128.934 120.559 8.375 RESID 20 (Y): HA 6.207 6.207 5.720 0.487 RESID 20 (Y): CA 55.701 55.701 54.697 1.004 RESID 20 (Y): CB 43.184 43.184 41.134 2.050 RESID 20 (Y): H 8.871 8.871 8.951 -0.080 RESID 21 (H): N 122.079 122.079 122.639 -0.560 RESID 21 (H): HA 5.283 5.283 5.042 0.241 RESID 21 (H): CA 54.713 54.713 54.390 0.323 RESID 21 (H): CB 31.719 31.719 31.852 -0.133 RESID 21 (H): H 8.797 8.797 9.169 -0.372 RESID 22 (N): N 128.444 128.444 128.445 -0.001 RESID 22 (N): HA 5.846 5.846 5.128 0.718 RESID 22 (N): CA 52.512 52.512 52.269 0.243 RESID 22 (N): CB 40.821 40.821 39.524 1.297 RESID 22 (N): H 9.823 9.823 9.385 0.438 RESID 23 (T): N 116.691 116.691 121.981 -5.290 RESID 23 (T): HA 4.604 4.604 4.660 -0.056 RESID 23 (T): CA 57.003 57.003 62.713 -5.710 RESID 23 (T): CB 69.344 69.344 69.176 0.168 RESID 23 (T): H 8.561 8.561 8.046 0.515 RESID 24 (G): N 110.763 110.763 109.117 1.646 RESID 24 (G): CA 44.993 44.993 45.049 -0.056 RESID 24 (G): H 8.608 8.608 8.225 0.383 RESID 25 (M): N 120.520 120.520 121.714 -1.194 RESID 25 (M): HA 4.818 4.818 4.689 0.129 RESID 25 (M): CA 53.892 53.892 53.666 0.226 RESID 25 (M): CB 32.399 32.399 32.592 -0.193 RESID 25 (M): H 8.418 8.418 8.298 0.120 RESID 26 (P): HA 4.377 4.377 4.477 -0.100 RESID 26 (P): CA 63.841 63.841 63.040 0.801 RESID 26 (P): CB 31.750 31.750 31.317 0.433 RESID 27 (F): N 118.056 118.056 123.817 -5.761 RESID 27 (F): HA 4.625 4.625 4.651 -0.026 RESID 27 (F): CA 57.332 57.332 56.941 0.391 RESID 27 (F): CB 39.701 39.701 41.638 -1.937 RESID 27 (F): H 7.988 7.988 8.162 -0.174 RESID 28 (R): N 121.294 121.294 122.939 -1.645 RESID 28 (R): HA 4.059 4.059 4.444 -0.385 RESID 28 (R): CA 57.142 57.142 56.340 0.802 RESID 28 (R): CB 29.711 29.711 30.579 -0.868 RESID 28 (R): H 8.333 8.333 8.736 -0.403 RESID 29 (N): N 116.243 116.243 118.465 -2.222 RESID 29 (N): HA 4.596 4.596 4.355 0.241 RESID 29 (N): CA 53.795 53.795 54.280 -0.485 RESID 29 (N): CB 38.239 38.239 38.583 -0.344 RESID 29 (N): H 8.356 8.356 9.029 -0.673 RESID 30 (L): N 121.660 121.660 120.238 1.422 RESID 30 (L): HA 4.445 4.445 4.529 -0.084 RESID 30 (L): CA 55.203 55.203 54.212 0.991 RESID 30 (L): CB 42.982 42.982 43.414 -0.432 RESID 30 (L): H 8.028 8.028 7.381 0.647 RESID 31 (K): N 120.928 120.928 126.271 -5.343 RESID 31 (K): HA 4.378 4.378 4.512 -0.134 RESID 31 (K): CA 56.271 56.271 54.472 1.799 RESID 31 (K): CB 32.230 32.230 31.989 0.241 RESID 31 (K): H 8.306 8.306 8.581 -0.275 RESID 32 (L): N 122.843 122.843 127.510 -4.667 RESID 32 (L): HA 4.446 4.446 4.397 0.049 RESID 32 (L): CA 54.484 54.484 54.853 -0.369 RESID 32 (L): CB 43.404 43.404 42.608 0.796 RESID 32 (L): H 8.027 8.027 8.636 -0.609 RESID 33 (I): N 123.311 123.311 126.479 -3.168 RESID 33 (I): HA 4.383 4.383 4.543 -0.160 RESID 33 (I): CA 60.595 60.595 59.571 1.024 RESID 33 (I): CB 38.303 38.303 37.156 1.147 RESID 33 (I): H 8.327 8.327 8.421 -0.094 RESID 34 (L): N 128.669 128.669 129.493 -0.824 RESID 34 (L): HA 4.794 4.794 4.806 -0.012 RESID 34 (L): CB 42.873 42.873 41.474 1.399 RESID 34 (L): H 8.880 8.880 8.360 0.520 RESID 35 (Q): N 121.600 121.600 121.114 0.486 RESID 35 (Q): HA 4.588 4.588 5.130 -0.542 RESID 35 (Q): CA 61.390 61.390 55.082 6.308 RESID 35 (Q): CB 33.866 33.866 30.437 3.429 RESID 35 (Q): H 8.210 8.210 7.960 0.251 RESID 36 (G): N 106.726 106.726 109.924 -3.198 RESID 36 (G): CA 45.878 45.878 43.684 2.194 RESID 36 (G): H 6.121 6.121 7.388 -1.267 RESID 37 (C): N 124.584 124.584 119.225 5.359 RESID 37 (C): HA 5.874 5.874 5.329 0.545 RESID 37 (C): CA 55.955 55.955 58.017 -2.062 RESID 37 (C): CB 48.202 48.202 30.302 17.900 RESID 37 (C): H 8.505 8.505 8.553 -0.048 RESID 38 (S): N 115.036 115.036 118.898 -3.862 RESID 38 (S): HA 4.980 4.980 5.054 -0.074 RESID 38 (S): CA 58.792 58.792 56.624 2.168 RESID 38 (S): CB 65.971 65.971 65.748 0.223 RESID 38 (S): H 9.749 9.749 9.394 0.355 RESID 39 (S): N 117.276 117.276 120.703 -3.427 RESID 39 (S): HA 4.827 4.827 4.767 0.060 RESID 39 (S): CA 60.040 60.040 61.406 -1.365 RESID 39 (S): CB 63.784 63.784 63.649 0.135 RESID 39 (S): H 9.161 9.161 8.856 0.305 RESID 40 (S): N 115.041 115.041 115.021 0.020 RESID 40 (S): HA 4.660 4.660 4.738 -0.078 RESID 40 (S): CA 55.868 55.868 56.884 -1.016 RESID 40 (S): CB 64.868 64.868 65.631 -0.763 RESID 40 (S): H 7.911 7.911 7.958 -0.047 RESID 41 (C): N 124.146 124.146 121.548 2.598 RESID 41 (C): HA 4.309 4.309 4.310 -0.001 RESID 41 (C): CA 57.567 57.567 58.774 -1.207 RESID 41 (C): CB 40.000 40.000 27.139 12.861 RESID 41 (C): H 8.067 8.067 8.023 0.044 RESID 42 (S): N 118.590 118.590 120.171 -1.581 RESID 42 (S): HA 4.611 4.611 4.391 0.220 RESID 42 (S): CA 59.020 59.020 57.644 1.376 RESID 42 (S): CB 64.112 64.112 63.811 0.301 RESID 42 (S): H 8.491 8.491 8.620 -0.129 RESID 43 (E): N 118.830 118.830 128.431 -9.601 RESID 43 (E): HA 4.649 4.649 4.347 0.302 RESID 43 (E): CA 56.856 56.856 56.406 0.450 RESID 43 (E): CB 29.206 29.206 29.706 -0.500 RESID 43 (E): H 8.861 8.861 8.738 0.123 RESID 44 (T): N 117.954 117.954 117.452 0.502 RESID 44 (T): HA 4.619 4.619 4.370 0.249 RESID 44 (T): CB 72.341 72.341 70.163 2.178 RESID 44 (T): H 9.030 9.030 7.850 1.180 RESID 45 (E): N 127.100 127.100 125.196 1.904 RESID 45 (E): HA 4.094 4.094 4.149 -0.055 RESID 45 (E): CA 58.934 58.934 58.587 0.347 RESID 45 (E): CB 27.009 27.009 29.568 -2.559 RESID 45 (E): H 8.837 8.837 8.855 -0.018 RESID 46 (N): HA 4.902 4.902 4.465 0.437 RESID 46 (N): CA 53.244 53.244 54.958 -1.714 RESID 46 (N): CB 40.053 40.053 39.358 0.695 RESID 46 (N): H 8.018 8.018 7.684 0.334 RESID 47 (N): N 120.765 120.765 117.719 3.046 RESID 47 (N): HA 5.362 5.362 5.416 -0.054 RESID 47 (N): CA 53.979 53.979 52.381 1.598 RESID 47 (N): CB 41.749 41.749 40.613 1.136 RESID 47 (N): H 7.835 7.835 7.427 0.408 RESID 48 (K): N 123.576 123.576 126.570 -2.994 RESID 48 (K): HA 4.842 4.842 4.650 0.192 RESID 48 (K): CB 34.398 34.398 34.883 -0.485 RESID 48 (K): H 8.548 8.548 8.827 -0.279 RESID 49 (C): N 116.141 116.141 118.979 -2.838 RESID 49 (C): HA 5.553 5.553 5.717 -0.164 RESID 49 (C): CA 53.386 53.386 57.744 -4.358 RESID 49 (C): CB 44.935 44.935 29.285 15.650 RESID 49 (C): H 8.873 8.873 8.491 0.382 RESID 50 (C): N 118.484 118.484 121.801 -3.317 RESID 50 (C): HA 5.265 5.265 5.009 0.256 RESID 50 (C): CA 55.983 55.983 57.416 -1.433 RESID 50 (C): CB 46.111 46.111 30.838 15.273 RESID 50 (C): H 9.389 9.389 9.399 -0.010 RESID 51 (S): N 115.213 115.213 115.592 -0.379 RESID 51 (S): HA 5.016 5.016 4.875 0.141 RESID 51 (S): CA 58.118 58.118 57.649 0.469 RESID 51 (S): CB 64.457 64.457 63.635 0.822 RESID 51 (S): H 9.290 9.290 8.524 0.766 RESID 52 (T): N 112.156 112.156 118.844 -6.688 RESID 52 (T): HA 4.692 4.692 4.499 0.193 RESID 52 (T): CA 59.835 59.835 61.816 -1.981 RESID 52 (T): CB 71.872 71.872 71.946 -0.074 RESID 52 (T): H 7.624 7.624 7.346 0.278 RESID 53 (D): N 119.869 119.869 123.344 -3.475 RESID 53 (D): HA 4.970 4.970 4.448 0.522 RESID 53 (D): CA 55.485 55.485 55.999 -0.514 RESID 53 (D): CB 40.722 40.722 40.795 -0.073 RESID 53 (D): H 8.410 8.410 8.642 -0.232 RESID 54 (R): N 111.677 111.677 118.615 -6.938 RESID 54 (R): HA 3.185 3.185 3.444 -0.259 RESID 54 (R): CA 57.962 57.962 57.198 0.764 RESID 54 (R): CB 28.429 28.429 26.898 1.531 RESID 54 (R): H 9.306 9.306 8.526 0.780 RESID 55 (C): HA 4.561 4.561 4.463 0.098 RESID 55 (C): CA 57.814 57.814 58.840 -1.026 RESID 55 (C): CB 46.236 46.236 27.670 18.566 RESID 55 (C): H 7.995 7.995 7.769 0.226 RESID 56 (N): N 121.881 121.881 120.396 1.485 RESID 56 (N): HA 4.810 4.810 4.667 0.143 RESID 56 (N): CA 52.366 52.366 52.494 -0.128 RESID 56 (N): CB 37.837 37.837 36.446 1.391 RESID 56 (N): H 8.755 8.755 8.584 0.171 N HA C CA CB H RESID 3 (C): -2.695 0.522 ----- -6.991 9.856 -0.125 RESID 4 (F): -1.064 -0.267 ----- ----- 2.608 0.479 RESID 5 (Q): -2.393 -0.010 ----- -1.461 2.759 1.611 RESID 6 (H): 1.756 -0.234 ----- 0.991 -2.506 1.409 RESID 7 (G): -2.976 ----- ----- 0.001 ----- -0.176 RESID 8 (K): -0.941 -0.024 ----- ----- 0.364 -0.080 RESID 9 (V): 0.385 -0.068 ----- 0.323 -4.242 0.082 RESID 10 (V): -0.924 -0.025 ----- 1.076 -0.371 0.300 RESID 11 (T): -0.951 0.089 ----- 0.444 0.161 0.373 RESID 12 (C): 1.135 0.220 ----- -5.945 11.493 0.750 RESID 13 (H): -1.541 0.198 ----- ----- -1.863 0.558 RESID 14 (R): -0.035 0.147 ----- -0.114 0.014 0.589 RESID 15 (D): 2.787 -0.104 ----- -1.995 -1.986 1.013 RESID 16 (M): 0.663 -0.303 ----- 1.462 1.065 0.024 RESID 17 (K): -1.885 0.086 ----- -0.848 0.733 -0.495 RESID 18 (F): -2.567 -0.090 ----- 0.824 1.416 0.206 RESID 19 (C): -7.925 0.913 ----- -6.225 12.084 0.160 RESID 20 (Y): 8.375 0.487 ----- 1.004 2.050 -0.080 RESID 21 (H): -0.560 0.241 ----- 0.323 -0.133 -0.372 RESID 22 (N): -0.001 0.718 ----- 0.243 1.297 0.438 RESID 23 (T): -5.290 -0.056 ----- -5.710 0.168 0.515 RESID 24 (G): 1.646 ----- ----- -0.056 ----- 0.383 RESID 25 (M): -1.194 0.129 ----- 0.226 -0.193 0.120 RESID 26 (P): ----- -0.100 ----- 0.801 0.433 ----- RESID 27 (F): -5.761 -0.026 ----- 0.391 -1.937 -0.174 RESID 28 (R): -1.645 -0.385 ----- 0.802 -0.868 -0.403 RESID 29 (N): -2.222 0.241 ----- -0.485 -0.344 -0.673 RESID 30 (L): 1.422 -0.084 ----- 0.991 -0.432 0.647 RESID 31 (K): -5.343 -0.134 ----- 1.799 0.241 -0.275 RESID 32 (L): -4.667 0.049 ----- -0.369 0.796 -0.609 RESID 33 (I): -3.168 -0.160 ----- 1.024 1.147 -0.094 RESID 34 (L): -0.824 -0.012 ----- ----- 1.399 0.520 RESID 35 (Q): 0.486 -0.542 ----- 6.308 3.429 0.251 RESID 36 (G): -3.198 ----- ----- 2.194 ----- -1.267 RESID 37 (C): 5.359 0.545 ----- -2.062 17.900 -0.048 RESID 38 (S): -3.862 -0.074 ----- 2.168 0.223 0.355 RESID 39 (S): -3.427 0.060 ----- -1.365 0.135 0.305 RESID 40 (S): 0.020 -0.078 ----- -1.016 -0.763 -0.047 RESID 41 (C): 2.598 -0.001 ----- -1.207 12.861 0.044 RESID 42 (S): -1.581 0.220 ----- 1.376 0.301 -0.129 RESID 43 (E): -9.601 0.302 ----- 0.450 -0.500 0.123 RESID 44 (T): 0.502 0.249 ----- ----- 2.178 1.180 RESID 45 (E): 1.904 -0.055 ----- 0.347 -2.559 -0.018 RESID 46 (N): ----- 0.437 ----- -1.714 0.695 0.334 RESID 47 (N): 3.046 -0.054 ----- 1.598 1.136 0.408 RESID 48 (K): -2.994 0.192 ----- ----- -0.485 -0.279 RESID 49 (C): -2.838 -0.164 ----- -4.358 15.650 0.382 RESID 50 (C): -3.317 0.256 ----- -1.433 15.273 -0.010 RESID 51 (S): -0.379 0.141 ----- 0.469 0.822 0.766 RESID 52 (T): -6.688 0.193 ----- -1.981 -0.074 0.278 RESID 53 (D): -3.475 0.522 ----- -0.514 -0.073 -0.232 RESID 54 (R): -6.938 -0.259 ----- 0.764 1.531 0.780 RESID 55 (C): ----- 0.098 ----- -1.026 18.566 0.226 RESID 56 (N): 1.485 0.143 ----- -0.128 1.391 0.171 DATA CS_STAT_INFO N RMS: 3.569 ppm Count: 52 Average Difference: 1.272 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 58 Average Difference: -0.097 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.342 ppm Count: 49 Average Difference: 0.381 +/- 2.335 ppm DATA CS_STAT_INFO CB RMS: 5.873 ppm Count: 52 Average Difference: -2.291 +/- 5.461 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 54 Average Difference: -0.174 +/- 0.522 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 122.103 4.249 RESID 2 (K): HA 5.390 5.390 5.321 0.069 RESID 2 (K): CA 54.402 54.402 54.506 -0.104 RESID 2 (K): CB 29.734 29.734 33.003 -3.269 RESID 2 (K): H 8.381 8.381 8.110 0.271 RESID 3 (C): N 117.974 117.974 120.560 -2.586 RESID 3 (C): HA 4.959 4.959 4.517 0.442 RESID 3 (C): CA 51.272 51.272 58.424 -7.152 RESID 3 (C): CB 42.039 42.039 32.418 9.621 RESID 3 (C): H 8.394 8.394 8.665 -0.271 RESID 4 (F): N 120.016 120.016 121.468 -1.452 RESID 4 (F): HA 4.606 4.606 5.017 -0.411 RESID 4 (F): CB 39.719 39.719 37.408 2.311 RESID 4 (F): H 9.550 9.550 9.345 0.205 RESID 5 (Q): N 120.517 120.517 123.503 -2.986 RESID 5 (Q): HA 4.422 4.422 4.261 0.161 RESID 5 (Q): CA 56.003 56.003 57.600 -1.597 RESID 5 (Q): CB 32.594 32.594 29.705 2.889 RESID 5 (Q): H 9.406 9.406 7.970 1.436 RESID 6 (H): N 118.478 118.478 118.833 -0.355 RESID 6 (H): HA 4.478 4.478 4.556 -0.078 RESID 6 (H): CA 56.627 56.627 55.604 1.023 RESID 6 (H): CB 27.976 27.976 30.222 -2.246 RESID 6 (H): H 8.827 8.827 7.653 1.174 RESID 7 (G): N 103.072 103.072 107.117 -4.045 RESID 7 (G): CA 45.924 45.924 45.694 0.230 RESID 7 (G): H 8.440 8.440 8.578 -0.138 RESID 8 (K): N 119.909 119.909 121.059 -1.150 RESID 8 (K): HA 4.828 4.828 4.873 -0.045 RESID 8 (K): CB 35.493 35.493 34.283 1.210 RESID 8 (K): H 7.703 7.703 7.764 -0.061 RESID 9 (V): N 122.232 122.232 121.779 0.453 RESID 9 (V): HA 3.812 3.812 3.720 0.092 RESID 9 (V): CA 63.286 63.286 62.961 0.325 RESID 9 (V): CB 26.812 26.812 30.418 -3.606 RESID 9 (V): H 8.552 8.552 8.349 0.203 RESID 10 (V): N 123.963 123.963 124.964 -1.001 RESID 10 (V): HA 4.606 4.606 4.715 -0.109 RESID 10 (V): CA 60.392 60.392 59.125 1.267 RESID 10 (V): CB 34.782 34.782 35.077 -0.295 RESID 10 (V): H 8.920 8.920 8.505 0.415 RESID 11 (T): N 118.572 118.572 119.553 -0.981 RESID 11 (T): HA 4.443 4.443 4.589 -0.146 RESID 11 (T): CA 62.719 62.719 62.564 0.155 RESID 11 (T): CB 68.689 68.689 68.333 0.356 RESID 11 (T): H 8.517 8.517 8.240 0.277 RESID 12 (C): N 126.835 126.835 126.090 0.745 RESID 12 (C): HA 4.671 4.671 4.518 0.153 RESID 12 (C): CA 53.036 53.036 58.742 -5.706 RESID 12 (C): CB 38.892 38.892 27.936 10.956 RESID 12 (C): H 8.970 8.970 8.512 0.458 RESID 13 (H): N 121.091 121.091 122.080 -0.989 RESID 13 (H): HA 4.649 4.649 4.481 0.168 RESID 13 (H): CB 29.498 29.498 31.460 -1.962 RESID 13 (H): H 9.015 9.015 8.570 0.445 RESID 14 (R): N 120.872 120.872 120.181 0.691 RESID 14 (R): HA 4.043 4.043 4.028 0.015 RESID 14 (R): CA 58.962 58.962 57.317 1.645 RESID 14 (R): CB 30.014 30.014 29.304 0.710 RESID 14 (R): H 8.689 8.689 7.882 0.807 RESID 15 (D): N 121.233 121.233 118.193 3.040 RESID 15 (D): HA 4.503 4.503 4.627 -0.124 RESID 15 (D): CA 54.306 54.306 55.579 -1.273 RESID 15 (D): CB 39.107 39.107 41.579 -2.472 RESID 15 (D): H 8.907 8.907 7.824 1.083 RESID 16 (M): N 119.073 119.073 119.181 -0.108 RESID 16 (M): HA 4.415 4.415 4.639 -0.224 RESID 16 (M): CA 55.995 55.995 54.685 1.310 RESID 16 (M): CB 32.662 32.662 31.446 1.216 RESID 16 (M): H 7.811 7.811 7.718 0.093 RESID 17 (K): N 120.187 120.187 124.090 -3.903 RESID 17 (K): HA 4.267 4.267 4.142 0.125 RESID 17 (K): CA 55.889 55.889 56.875 -0.986 RESID 17 (K): CB 34.106 34.106 33.718 0.388 RESID 17 (K): H 7.763 7.763 8.114 -0.351 RESID 18 (F): N 115.631 115.631 116.759 -1.128 RESID 18 (F): HA 5.113 5.113 5.116 -0.003 RESID 18 (F): CA 56.971 56.971 56.302 0.669 RESID 18 (F): CB 43.018 43.018 42.554 0.464 RESID 18 (F): H 8.252 8.252 8.127 0.125 RESID 19 (C): N 115.508 115.508 119.823 -4.315 RESID 19 (C): HA 6.002 6.002 5.274 0.728 RESID 19 (C): CA 52.258 52.258 57.825 -5.567 RESID 19 (C): CB 38.627 38.627 28.557 10.070 RESID 19 (C): H 9.343 9.343 9.497 -0.154 RESID 20 (Y): N 128.934 128.934 117.409 11.525 RESID 20 (Y): HA 6.207 6.207 5.931 0.276 RESID 20 (Y): CA 55.701 55.701 54.986 0.715 RESID 20 (Y): CB 43.184 43.184 41.406 1.778 RESID 20 (Y): H 8.871 8.871 9.228 -0.357 RESID 21 (H): N 122.079 122.079 122.638 -0.559 RESID 21 (H): HA 5.283 5.283 4.917 0.366 RESID 21 (H): CA 54.713 54.713 54.206 0.507 RESID 21 (H): CB 31.719 31.719 31.964 -0.245 RESID 21 (H): H 8.797 8.797 9.184 -0.387 RESID 22 (N): N 128.444 128.444 128.013 0.431 RESID 22 (N): HA 5.846 5.846 5.444 0.402 RESID 22 (N): CA 52.512 52.512 51.010 1.502 RESID 22 (N): CB 40.821 40.821 40.624 0.197 RESID 22 (N): H 9.823 9.823 8.945 0.878 RESID 23 (T): N 116.691 116.691 118.172 -1.481 RESID 23 (T): HA 4.604 4.604 4.168 0.436 RESID 23 (T): CA 57.003 57.003 63.747 -6.744 RESID 23 (T): CB 69.344 69.344 69.200 0.144 RESID 23 (T): H 8.561 8.561 8.115 0.446 RESID 24 (G): N 110.763 110.763 109.590 1.173 RESID 24 (G): CA 44.993 44.993 44.670 0.323 RESID 24 (G): H 8.608 8.608 8.160 0.448 RESID 25 (M): N 120.520 120.520 121.060 -0.540 RESID 25 (M): HA 4.818 4.818 4.694 0.124 RESID 25 (M): CA 53.892 53.892 51.689 2.203 RESID 25 (M): CB 32.399 32.399 32.219 0.180 RESID 25 (M): H 8.418 8.418 8.314 0.104 RESID 26 (P): HA 4.377 4.377 4.320 0.057 RESID 26 (P): CA 63.841 63.841 63.047 0.794 RESID 26 (P): CB 31.750 31.750 31.433 0.317 RESID 27 (F): N 118.056 118.056 124.259 -6.203 RESID 27 (F): HA 4.625 4.625 4.775 -0.150 RESID 27 (F): CA 57.332 57.332 56.263 1.069 RESID 27 (F): CB 39.701 39.701 42.720 -3.019 RESID 27 (F): H 7.988 7.988 8.023 -0.035 RESID 28 (R): N 121.294 121.294 124.092 -2.798 RESID 28 (R): HA 4.059 4.059 4.287 -0.228 RESID 28 (R): CA 57.142 57.142 57.767 -0.625 RESID 28 (R): CB 29.711 29.711 30.141 -0.430 RESID 28 (R): H 8.333 8.333 8.947 -0.615 RESID 29 (N): N 116.243 116.243 115.723 0.520 RESID 29 (N): HA 4.596 4.596 4.401 0.195 RESID 29 (N): CA 53.795 53.795 54.617 -0.822 RESID 29 (N): CB 38.239 38.239 37.793 0.446 RESID 29 (N): H 8.356 8.356 8.953 -0.597 RESID 30 (L): N 121.660 121.660 121.682 -0.022 RESID 30 (L): HA 4.445 4.445 4.604 -0.159 RESID 30 (L): CA 55.203 55.203 54.315 0.888 RESID 30 (L): CB 42.982 42.982 42.484 0.498 RESID 30 (L): H 8.028 8.028 7.407 0.621 RESID 31 (K): N 120.928 120.928 126.261 -5.333 RESID 31 (K): HA 4.378 4.378 4.449 -0.071 RESID 31 (K): CA 56.271 56.271 55.221 1.050 RESID 31 (K): CB 32.230 32.230 32.960 -0.730 RESID 31 (K): H 8.306 8.306 8.399 -0.093 RESID 32 (L): N 122.843 122.843 127.208 -4.365 RESID 32 (L): HA 4.446 4.446 4.387 0.059 RESID 32 (L): CA 54.484 54.484 54.674 -0.190 RESID 32 (L): CB 43.404 43.404 42.566 0.838 RESID 32 (L): H 8.027 8.027 8.688 -0.661 RESID 33 (I): N 123.311 123.311 128.383 -5.072 RESID 33 (I): HA 4.383 4.383 4.283 0.100 RESID 33 (I): CA 60.595 60.595 60.228 0.367 RESID 33 (I): CB 38.303 38.303 36.306 1.997 RESID 33 (I): H 8.327 8.327 8.255 0.072 RESID 34 (L): N 128.669 128.669 129.834 -1.165 RESID 34 (L): HA 4.794 4.794 4.801 -0.007 RESID 34 (L): CB 42.873 42.873 41.264 1.609 RESID 34 (L): H 8.880 8.880 8.276 0.604 RESID 35 (Q): N 121.600 121.600 120.979 0.621 RESID 35 (Q): HA 4.588 4.588 5.130 -0.542 RESID 35 (Q): CA 61.390 61.390 55.086 6.304 RESID 35 (Q): CB 33.866 33.866 30.526 3.340 RESID 35 (Q): H 8.210 8.210 7.866 0.344 RESID 36 (G): N 106.726 106.726 109.725 -2.999 RESID 36 (G): CA 45.878 45.878 43.899 1.979 RESID 36 (G): H 6.121 6.121 7.246 -1.125 RESID 37 (C): N 124.584 124.584 118.209 6.375 RESID 37 (C): HA 5.874 5.874 5.240 0.634 RESID 37 (C): CA 55.955 55.955 58.181 -2.226 RESID 37 (C): CB 48.202 48.202 30.469 17.733 RESID 37 (C): H 8.505 8.505 8.299 0.206 RESID 38 (S): N 115.036 115.036 118.008 -2.972 RESID 38 (S): HA 4.980 4.980 5.117 -0.137 RESID 38 (S): CA 58.792 58.792 56.467 2.325 RESID 38 (S): CB 65.971 65.971 65.710 0.261 RESID 38 (S): H 9.749 9.749 9.326 0.423 RESID 39 (S): N 117.276 117.276 120.885 -3.609 RESID 39 (S): HA 4.827 4.827 4.746 0.081 RESID 39 (S): CA 60.040 60.040 60.939 -0.899 RESID 39 (S): CB 63.784 63.784 63.731 0.053 RESID 39 (S): H 9.161 9.161 8.967 0.194 RESID 40 (S): N 115.041 115.041 115.033 0.008 RESID 40 (S): HA 4.660 4.660 4.822 -0.162 RESID 40 (S): CA 55.868 55.868 56.553 -0.685 RESID 40 (S): CB 64.868 64.868 65.323 -0.455 RESID 40 (S): H 7.911 7.911 7.667 0.244 RESID 41 (C): N 124.146 124.146 120.311 3.835 RESID 41 (C): HA 4.309 4.309 4.538 -0.229 RESID 41 (C): CA 57.567 57.567 57.740 -0.173 RESID 41 (C): CB 40.000 40.000 28.902 11.098 RESID 41 (C): H 8.067 8.067 8.380 -0.313 RESID 42 (S): N 118.590 118.590 122.302 -3.712 RESID 42 (S): HA 4.611 4.611 4.582 0.029 RESID 42 (S): CA 59.020 59.020 57.493 1.527 RESID 42 (S): CB 64.112 64.112 63.115 0.997 RESID 42 (S): H 8.491 8.491 8.634 -0.143 RESID 43 (E): N 118.830 118.830 126.393 -7.563 RESID 43 (E): HA 4.649 4.649 4.174 0.475 RESID 43 (E): CA 56.856 56.856 57.258 -0.402 RESID 43 (E): CB 29.206 29.206 30.193 -0.987 RESID 43 (E): H 8.861 8.861 8.553 0.308 RESID 44 (T): N 117.954 117.954 119.294 -1.340 RESID 44 (T): HA 4.619 4.619 4.412 0.207 RESID 44 (T): CB 72.341 72.341 70.009 2.332 RESID 44 (T): H 9.030 9.030 8.149 0.881 RESID 45 (E): N 127.100 127.100 120.770 6.330 RESID 45 (E): HA 4.094 4.094 4.229 -0.135 RESID 45 (E): CA 58.934 58.934 58.317 0.617 RESID 45 (E): CB 27.009 27.009 29.998 -2.990 RESID 45 (E): H 8.837 8.837 8.724 0.113 RESID 46 (N): HA 4.902 4.902 4.471 0.431 RESID 46 (N): CA 53.244 53.244 55.596 -2.352 RESID 46 (N): CB 40.053 40.053 39.205 0.848 RESID 46 (N): H 8.018 8.018 7.795 0.223 RESID 47 (N): N 120.765 120.765 118.226 2.539 RESID 47 (N): HA 5.362 5.362 4.965 0.397 RESID 47 (N): CA 53.979 53.979 52.749 1.230 RESID 47 (N): CB 41.749 41.749 38.724 3.026 RESID 47 (N): H 7.835 7.835 7.826 0.009 RESID 48 (K): N 123.576 123.576 126.867 -3.291 RESID 48 (K): HA 4.842 4.842 4.637 0.205 RESID 48 (K): CB 34.398 34.398 33.526 0.872 RESID 48 (K): H 8.548 8.548 8.643 -0.095 RESID 49 (C): N 116.141 116.141 123.387 -7.246 RESID 49 (C): HA 5.553 5.553 5.752 -0.199 RESID 49 (C): CA 53.386 53.386 57.836 -4.450 RESID 49 (C): CB 44.935 44.935 27.479 17.456 RESID 49 (C): H 8.873 8.873 8.759 0.114 RESID 50 (C): N 118.484 118.484 122.625 -4.141 RESID 50 (C): HA 5.265 5.265 4.988 0.277 RESID 50 (C): CA 55.983 55.983 57.111 -1.128 RESID 50 (C): CB 46.111 46.111 30.970 15.141 RESID 50 (C): H 9.389 9.389 9.576 -0.187 RESID 51 (S): N 115.213 115.213 115.439 -0.226 RESID 51 (S): HA 5.016 5.016 4.778 0.238 RESID 51 (S): CA 58.118 58.118 57.605 0.513 RESID 51 (S): CB 64.457 64.457 63.268 1.189 RESID 51 (S): H 9.290 9.290 8.541 0.749 RESID 52 (T): N 112.156 112.156 118.219 -6.063 RESID 52 (T): HA 4.692 4.692 4.513 0.179 RESID 52 (T): CA 59.835 59.835 60.748 -0.913 RESID 52 (T): CB 71.872 71.872 71.591 0.281 RESID 52 (T): H 7.624 7.624 7.497 0.127 RESID 53 (D): N 119.869 119.869 122.984 -3.115 RESID 53 (D): HA 4.970 4.970 4.347 0.623 RESID 53 (D): CA 55.485 55.485 56.352 -0.867 RESID 53 (D): CB 40.722 40.722 40.716 0.006 RESID 53 (D): H 8.410 8.410 8.516 -0.106 RESID 54 (R): N 111.677 111.677 117.730 -6.053 RESID 54 (R): HA 3.185 3.185 3.670 -0.485 RESID 54 (R): CA 57.962 57.962 57.593 0.369 RESID 54 (R): CB 28.429 28.429 27.158 1.271 RESID 54 (R): H 9.306 9.306 8.892 0.414 RESID 55 (C): HA 4.561 4.561 4.494 0.067 RESID 55 (C): CA 57.814 57.814 59.591 -1.777 RESID 55 (C): CB 46.236 46.236 26.808 19.427 RESID 55 (C): H 7.995 7.995 7.986 0.009 RESID 56 (N): N 121.881 121.881 117.940 3.941 RESID 56 (N): HA 4.810 4.810 4.707 0.103 RESID 56 (N): CA 52.366 52.366 52.992 -0.626 RESID 56 (N): CB 37.837 37.837 36.925 0.912 RESID 56 (N): H 8.755 8.755 8.697 0.058 N HA C CA CB H RESID 3 (C): -2.586 0.442 ----- -7.152 9.621 -0.271 RESID 4 (F): -1.452 -0.411 ----- ----- 2.311 0.205 RESID 5 (Q): -2.986 0.161 ----- -1.597 2.889 1.436 RESID 6 (H): -0.355 -0.078 ----- 1.023 -2.246 1.174 RESID 7 (G): -4.045 ----- ----- 0.230 ----- -0.138 RESID 8 (K): -1.150 -0.045 ----- ----- 1.210 -0.061 RESID 9 (V): 0.453 0.092 ----- 0.325 -3.606 0.203 RESID 10 (V): -1.001 -0.109 ----- 1.267 -0.295 0.415 RESID 11 (T): -0.981 -0.146 ----- 0.155 0.356 0.277 RESID 12 (C): 0.745 0.153 ----- -5.706 10.956 0.458 RESID 13 (H): -0.989 0.168 ----- ----- -1.962 0.445 RESID 14 (R): 0.691 0.015 ----- 1.645 0.710 0.807 RESID 15 (D): 3.040 -0.124 ----- -1.273 -2.472 1.083 RESID 16 (M): -0.108 -0.224 ----- 1.310 1.216 0.093 RESID 17 (K): -3.903 0.125 ----- -0.986 0.388 -0.351 RESID 18 (F): -1.128 -0.003 ----- 0.669 0.464 0.125 RESID 19 (C): -4.315 0.728 ----- -5.567 10.070 -0.154 RESID 20 (Y): 11.525 0.276 ----- 0.715 1.778 -0.357 RESID 21 (H): -0.559 0.366 ----- 0.507 -0.245 -0.387 RESID 22 (N): 0.431 0.402 ----- 1.502 0.197 0.878 RESID 23 (T): -1.481 0.436 ----- -6.744 0.144 0.446 RESID 24 (G): 1.173 ----- ----- 0.323 ----- 0.448 RESID 25 (M): -0.540 0.124 ----- 2.203 0.180 0.104 RESID 26 (P): ----- 0.057 ----- 0.794 0.317 ----- RESID 27 (F): -6.203 -0.150 ----- 1.069 -3.019 -0.035 RESID 28 (R): -2.798 -0.228 ----- -0.625 -0.430 -0.615 RESID 29 (N): 0.520 0.195 ----- -0.822 0.446 -0.597 RESID 30 (L): -0.022 -0.159 ----- 0.888 0.498 0.621 RESID 31 (K): -5.333 -0.071 ----- 1.050 -0.730 -0.093 RESID 32 (L): -4.365 0.059 ----- -0.190 0.838 -0.661 RESID 33 (I): -5.072 0.100 ----- 0.367 1.997 0.072 RESID 34 (L): -1.165 -0.007 ----- ----- 1.609 0.604 RESID 35 (Q): 0.621 -0.542 ----- 6.304 3.340 0.344 RESID 36 (G): -2.999 ----- ----- 1.979 ----- -1.125 RESID 37 (C): 6.375 0.634 ----- -2.226 17.733 0.206 RESID 38 (S): -2.972 -0.137 ----- 2.325 0.261 0.423 RESID 39 (S): -3.609 0.081 ----- -0.899 0.053 0.194 RESID 40 (S): 0.008 -0.162 ----- -0.685 -0.455 0.244 RESID 41 (C): 3.835 -0.229 ----- -0.173 11.098 -0.313 RESID 42 (S): -3.712 0.029 ----- 1.527 0.997 -0.143 RESID 43 (E): -7.563 0.475 ----- -0.402 -0.987 0.308 RESID 44 (T): -1.340 0.207 ----- ----- 2.332 0.881 RESID 45 (E): 6.330 -0.135 ----- 0.617 -2.990 0.113 RESID 46 (N): ----- 0.431 ----- -2.352 0.848 0.223 RESID 47 (N): 2.539 0.397 ----- 1.230 3.026 0.009 RESID 48 (K): -3.291 0.205 ----- ----- 0.872 -0.095 RESID 49 (C): -7.246 -0.199 ----- -4.450 17.456 0.114 RESID 50 (C): -4.141 0.277 ----- -1.128 15.141 -0.187 RESID 51 (S): -0.226 0.238 ----- 0.513 1.189 0.749 RESID 52 (T): -6.063 0.179 ----- -0.913 0.281 0.127 RESID 53 (D): -3.115 0.623 ----- -0.867 0.006 -0.106 RESID 54 (R): -6.053 -0.485 ----- 0.369 1.271 0.414 RESID 55 (C): ----- 0.067 ----- -1.777 19.427 0.009 RESID 56 (N): 3.941 0.103 ----- -0.626 0.912 0.058 DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 52 Average Difference: 1.123 +/- 3.651 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 58 Average Difference: -0.101 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.381 ppm Count: 49 Average Difference: 0.334 +/- 2.382 ppm DATA CS_STAT_INFO CB RMS: 5.855 ppm Count: 52 Average Difference: -2.341 +/- 5.419 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 54 Average Difference: -0.165 +/- 0.473 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 120.654 5.698 RESID 2 (K): HA 5.390 5.390 5.303 0.087 RESID 2 (K): CA 54.402 54.402 54.802 -0.400 RESID 2 (K): CB 29.734 29.734 32.528 -2.794 RESID 2 (K): H 8.381 8.381 8.232 0.149 RESID 3 (C): N 117.974 117.974 121.040 -3.066 RESID 3 (C): HA 4.959 4.959 4.694 0.265 RESID 3 (C): CA 51.272 51.272 58.246 -6.974 RESID 3 (C): CB 42.039 42.039 32.383 9.656 RESID 3 (C): H 8.394 8.394 8.823 -0.429 RESID 4 (F): N 120.016 120.016 121.073 -1.057 RESID 4 (F): HA 4.606 4.606 4.884 -0.278 RESID 4 (F): CB 39.719 39.719 36.818 2.901 RESID 4 (F): H 9.550 9.550 9.377 0.173 RESID 5 (Q): N 120.517 120.517 122.005 -1.488 RESID 5 (Q): HA 4.422 4.422 4.173 0.249 RESID 5 (Q): CA 56.003 56.003 57.355 -1.352 RESID 5 (Q): CB 32.594 32.594 29.412 3.183 RESID 5 (Q): H 9.406 9.406 8.049 1.357 RESID 6 (H): N 118.478 118.478 117.315 1.163 RESID 6 (H): HA 4.478 4.478 4.690 -0.212 RESID 6 (H): CA 56.627 56.627 55.645 0.982 RESID 6 (H): CB 27.976 27.976 30.543 -2.567 RESID 6 (H): H 8.827 8.827 7.400 1.427 RESID 7 (G): N 103.072 103.072 108.174 -5.102 RESID 7 (G): CA 45.924 45.924 45.498 0.426 RESID 7 (G): H 8.440 8.440 8.549 -0.109 RESID 8 (K): N 119.909 119.909 120.302 -0.393 RESID 8 (K): HA 4.828 4.828 4.906 -0.078 RESID 8 (K): CB 35.493 35.493 35.075 0.418 RESID 8 (K): H 7.703 7.703 7.973 -0.270 RESID 9 (V): N 122.232 122.232 123.080 -0.848 RESID 9 (V): HA 3.812 3.812 3.452 0.360 RESID 9 (V): CA 63.286 63.286 63.155 0.131 RESID 9 (V): CB 26.812 26.812 29.848 -3.036 RESID 9 (V): H 8.552 8.552 8.243 0.309 RESID 10 (V): N 123.963 123.963 125.096 -1.133 RESID 10 (V): HA 4.606 4.606 4.636 -0.030 RESID 10 (V): CA 60.392 60.392 59.298 1.094 RESID 10 (V): CB 34.782 34.782 35.632 -0.850 RESID 10 (V): H 8.920 8.920 8.557 0.363 RESID 11 (T): N 118.572 118.572 120.056 -1.484 RESID 11 (T): HA 4.443 4.443 4.601 -0.158 RESID 11 (T): CA 62.719 62.719 63.000 -0.281 RESID 11 (T): CB 68.689 68.689 68.194 0.495 RESID 11 (T): H 8.517 8.517 8.168 0.349 RESID 12 (C): N 126.835 126.835 126.048 0.787 RESID 12 (C): HA 4.671 4.671 4.461 0.210 RESID 12 (C): CA 53.036 53.036 58.785 -5.749 RESID 12 (C): CB 38.892 38.892 28.195 10.697 RESID 12 (C): H 8.970 8.970 8.645 0.325 RESID 13 (H): N 121.091 121.091 121.441 -0.350 RESID 13 (H): HA 4.649 4.649 4.413 0.236 RESID 13 (H): CB 29.498 29.498 31.213 -1.715 RESID 13 (H): H 9.015 9.015 8.479 0.536 RESID 14 (R): N 120.872 120.872 121.216 -0.344 RESID 14 (R): HA 4.043 4.043 4.029 0.014 RESID 14 (R): CA 58.962 58.962 58.369 0.593 RESID 14 (R): CB 30.014 30.014 30.124 -0.110 RESID 14 (R): H 8.689 8.689 8.188 0.501 RESID 15 (D): N 121.233 121.233 118.083 3.150 RESID 15 (D): HA 4.503 4.503 4.623 -0.120 RESID 15 (D): CA 54.306 54.306 55.915 -1.609 RESID 15 (D): CB 39.107 39.107 41.254 -2.147 RESID 15 (D): H 8.907 8.907 7.771 1.136 RESID 16 (M): N 119.073 119.073 118.571 0.502 RESID 16 (M): HA 4.415 4.415 4.558 -0.143 RESID 16 (M): CA 55.995 55.995 54.472 1.523 RESID 16 (M): CB 32.662 32.662 31.600 1.062 RESID 16 (M): H 7.811 7.811 7.582 0.229 RESID 17 (K): N 120.187 120.187 123.886 -3.699 RESID 17 (K): HA 4.267 4.267 4.121 0.146 RESID 17 (K): CA 55.889 55.889 57.148 -1.259 RESID 17 (K): CB 34.106 34.106 33.429 0.677 RESID 17 (K): H 7.763 7.763 8.051 -0.288 RESID 18 (F): N 115.631 115.631 116.872 -1.241 RESID 18 (F): HA 5.113 5.113 5.201 -0.088 RESID 18 (F): CA 56.971 56.971 56.090 0.881 RESID 18 (F): CB 43.018 43.018 42.923 0.095 RESID 18 (F): H 8.252 8.252 7.999 0.253 RESID 19 (C): N 115.508 115.508 120.288 -4.780 RESID 19 (C): HA 6.002 6.002 5.398 0.604 RESID 19 (C): CA 52.258 52.258 57.753 -5.495 RESID 19 (C): CB 38.627 38.627 28.039 10.588 RESID 19 (C): H 9.343 9.343 9.446 -0.103 RESID 20 (Y): N 128.934 128.934 119.572 9.362 RESID 20 (Y): HA 6.207 6.207 5.693 0.514 RESID 20 (Y): CA 55.701 55.701 54.732 0.969 RESID 20 (Y): CB 43.184 43.184 41.373 1.811 RESID 20 (Y): H 8.871 8.871 9.270 -0.399 RESID 21 (H): N 122.079 122.079 122.710 -0.631 RESID 21 (H): HA 5.283 5.283 5.268 0.015 RESID 21 (H): CA 54.713 54.713 54.169 0.544 RESID 21 (H): CB 31.719 31.719 31.818 -0.099 RESID 21 (H): H 8.797 8.797 9.315 -0.518 RESID 22 (N): N 128.444 128.444 128.295 0.149 RESID 22 (N): HA 5.846 5.846 5.251 0.595 RESID 22 (N): CA 52.512 52.512 52.336 0.176 RESID 22 (N): CB 40.821 40.821 40.635 0.186 RESID 22 (N): H 9.823 9.823 9.113 0.710 RESID 23 (T): N 116.691 116.691 119.428 -2.737 RESID 23 (T): HA 4.604 4.604 4.439 0.165 RESID 23 (T): CA 57.003 57.003 61.293 -4.290 RESID 23 (T): CB 69.344 69.344 69.677 -0.333 RESID 23 (T): H 8.561 8.561 8.611 -0.050 RESID 24 (G): N 110.763 110.763 113.005 -2.242 RESID 24 (G): CA 44.993 44.993 43.968 1.025 RESID 24 (G): H 8.608 8.608 8.224 0.384 RESID 25 (M): N 120.520 120.520 120.272 0.248 RESID 25 (M): HA 4.818 4.818 4.626 0.192 RESID 25 (M): CA 53.892 53.892 53.794 0.098 RESID 25 (M): CB 32.399 32.399 32.808 -0.409 RESID 25 (M): H 8.418 8.418 8.372 0.046 RESID 26 (P): HA 4.377 4.377 4.471 -0.094 RESID 26 (P): CA 63.841 63.841 63.185 0.656 RESID 26 (P): CB 31.750 31.750 31.155 0.595 RESID 27 (F): N 118.056 118.056 124.168 -6.112 RESID 27 (F): HA 4.625 4.625 4.700 -0.075 RESID 27 (F): CA 57.332 57.332 56.797 0.535 RESID 27 (F): CB 39.701 39.701 41.828 -2.127 RESID 27 (F): H 7.988 7.988 8.155 -0.167 RESID 28 (R): N 121.294 121.294 121.047 0.247 RESID 28 (R): HA 4.059 4.059 4.505 -0.446 RESID 28 (R): CA 57.142 57.142 56.058 1.084 RESID 28 (R): CB 29.711 29.711 30.902 -1.191 RESID 28 (R): H 8.333 8.333 8.823 -0.490 RESID 29 (N): N 116.243 116.243 115.099 1.144 RESID 29 (N): HA 4.596 4.596 4.396 0.200 RESID 29 (N): CA 53.795 53.795 54.554 -0.759 RESID 29 (N): CB 38.239 38.239 38.069 0.170 RESID 29 (N): H 8.356 8.356 8.905 -0.549 RESID 30 (L): N 121.660 121.660 119.498 2.162 RESID 30 (L): HA 4.445 4.445 4.547 -0.102 RESID 30 (L): CA 55.203 55.203 54.999 0.204 RESID 30 (L): CB 42.982 42.982 43.367 -0.385 RESID 30 (L): H 8.028 8.028 7.599 0.429 RESID 31 (K): N 120.928 120.928 125.237 -4.309 RESID 31 (K): HA 4.378 4.378 4.398 -0.020 RESID 31 (K): CA 56.271 56.271 55.154 1.117 RESID 31 (K): CB 32.230 32.230 31.127 1.103 RESID 31 (K): H 8.306 8.306 8.155 0.151 RESID 32 (L): N 122.843 122.843 122.609 0.234 RESID 32 (L): HA 4.446 4.446 4.427 0.019 RESID 32 (L): CA 54.484 54.484 54.701 -0.217 RESID 32 (L): CB 43.404 43.404 41.299 2.105 RESID 32 (L): H 8.027 8.027 7.893 0.134 RESID 33 (I): N 123.311 123.311 125.092 -1.781 RESID 33 (I): HA 4.383 4.383 4.397 -0.014 RESID 33 (I): CA 60.595 60.595 60.367 0.228 RESID 33 (I): CB 38.303 38.303 39.705 -1.402 RESID 33 (I): H 8.327 8.327 8.064 0.263 RESID 34 (L): N 128.669 128.669 131.176 -2.507 RESID 34 (L): HA 4.794 4.794 4.706 0.088 RESID 34 (L): CB 42.873 42.873 41.093 1.780 RESID 34 (L): H 8.880 8.880 9.012 -0.132 RESID 35 (Q): N 121.600 121.600 121.943 -0.343 RESID 35 (Q): HA 4.588 4.588 5.091 -0.503 RESID 35 (Q): CA 61.390 61.390 54.449 6.941 RESID 35 (Q): CB 33.866 33.866 32.463 1.403 RESID 35 (Q): H 8.210 8.210 8.410 -0.200 RESID 36 (G): N 106.726 106.726 109.265 -2.539 RESID 36 (G): CA 45.878 45.878 43.464 2.414 RESID 36 (G): H 6.121 6.121 6.875 -0.754 RESID 37 (C): N 124.584 124.584 118.678 5.906 RESID 37 (C): HA 5.874 5.874 5.410 0.464 RESID 37 (C): CA 55.955 55.955 58.104 -2.149 RESID 37 (C): CB 48.202 48.202 29.263 18.939 RESID 37 (C): H 8.505 8.505 8.457 0.048 RESID 38 (S): N 115.036 115.036 118.302 -3.266 RESID 38 (S): HA 4.980 4.980 4.980 -0.000 RESID 38 (S): CA 58.792 58.792 57.015 1.777 RESID 38 (S): CB 65.971 65.971 66.527 -0.556 RESID 38 (S): H 9.749 9.749 9.164 0.585 RESID 39 (S): N 117.276 117.276 118.744 -1.468 RESID 39 (S): HA 4.827 4.827 4.975 -0.148 RESID 39 (S): CA 60.040 60.040 59.706 0.334 RESID 39 (S): CB 63.784 63.784 63.756 0.028 RESID 39 (S): H 9.161 9.161 8.862 0.299 RESID 40 (S): N 115.041 115.041 115.597 -0.556 RESID 40 (S): HA 4.660 4.660 4.737 -0.077 RESID 40 (S): CA 55.868 55.868 58.435 -2.567 RESID 40 (S): CB 64.868 64.868 65.817 -0.949 RESID 40 (S): H 7.911 7.911 7.978 -0.067 RESID 41 (C): N 124.146 124.146 120.089 4.057 RESID 41 (C): HA 4.309 4.309 4.539 -0.230 RESID 41 (C): CA 57.567 57.567 58.706 -1.139 RESID 41 (C): CB 40.000 40.000 29.588 10.412 RESID 41 (C): H 8.067 8.067 8.616 -0.549 RESID 42 (S): N 118.590 118.590 120.502 -1.912 RESID 42 (S): HA 4.611 4.611 4.605 0.006 RESID 42 (S): CA 59.020 59.020 57.104 1.916 RESID 42 (S): CB 64.112 64.112 63.804 0.308 RESID 42 (S): H 8.491 8.491 8.600 -0.109 RESID 43 (E): N 118.830 118.830 127.917 -9.087 RESID 43 (E): HA 4.649 4.649 4.606 0.043 RESID 43 (E): CA 56.856 56.856 57.575 -0.719 RESID 43 (E): CB 29.206 29.206 28.945 0.261 RESID 43 (E): H 8.861 8.861 8.657 0.204 RESID 44 (T): N 117.954 117.954 118.223 -0.269 RESID 44 (T): HA 4.619 4.619 4.627 -0.008 RESID 44 (T): CB 72.341 72.341 70.930 1.411 RESID 44 (T): H 9.030 9.030 8.542 0.488 RESID 45 (E): N 127.100 127.100 119.241 7.859 RESID 45 (E): HA 4.094 4.094 4.164 -0.070 RESID 45 (E): CA 58.934 58.934 58.590 0.344 RESID 45 (E): CB 27.009 27.009 30.025 -3.016 RESID 45 (E): H 8.837 8.837 8.678 0.159 RESID 46 (N): HA 4.902 4.902 4.473 0.429 RESID 46 (N): CA 53.244 53.244 55.641 -2.397 RESID 46 (N): CB 40.053 40.053 38.829 1.224 RESID 46 (N): H 8.018 8.018 8.125 -0.107 RESID 47 (N): N 120.765 120.765 118.735 2.030 RESID 47 (N): HA 5.362 5.362 5.119 0.243 RESID 47 (N): CA 53.979 53.979 52.420 1.559 RESID 47 (N): CB 41.749 41.749 40.157 1.592 RESID 47 (N): H 7.835 7.835 8.263 -0.428 RESID 48 (K): N 123.576 123.576 127.575 -3.999 RESID 48 (K): HA 4.842 4.842 4.869 -0.027 RESID 48 (K): CB 34.398 34.398 34.404 -0.006 RESID 48 (K): H 8.548 8.548 8.711 -0.163 RESID 49 (C): N 116.141 116.141 122.503 -6.362 RESID 49 (C): HA 5.553 5.553 5.671 -0.118 RESID 49 (C): CA 53.386 53.386 58.011 -4.625 RESID 49 (C): CB 44.935 44.935 29.180 15.755 RESID 49 (C): H 8.873 8.873 8.730 0.143 RESID 50 (C): N 118.484 118.484 120.780 -2.296 RESID 50 (C): HA 5.265 5.265 4.970 0.295 RESID 50 (C): CA 55.983 55.983 57.315 -1.332 RESID 50 (C): CB 46.111 46.111 30.827 15.284 RESID 50 (C): H 9.389 9.389 9.582 -0.193 RESID 51 (S): N 115.213 115.213 119.325 -4.112 RESID 51 (S): HA 5.016 5.016 4.770 0.246 RESID 51 (S): CA 58.118 58.118 58.412 -0.294 RESID 51 (S): CB 64.457 64.457 62.144 2.313 RESID 51 (S): H 9.290 9.290 8.806 0.484 RESID 52 (T): N 112.156 112.156 117.853 -5.697 RESID 52 (T): HA 4.692 4.692 4.518 0.174 RESID 52 (T): CA 59.835 59.835 60.856 -1.021 RESID 52 (T): CB 71.872 71.872 71.781 0.091 RESID 52 (T): H 7.624 7.624 7.682 -0.058 RESID 53 (D): N 119.869 119.869 123.469 -3.600 RESID 53 (D): HA 4.970 4.970 4.533 0.437 RESID 53 (D): CA 55.485 55.485 55.953 -0.468 RESID 53 (D): CB 40.722 40.722 40.671 0.051 RESID 53 (D): H 8.410 8.410 8.682 -0.272 RESID 54 (R): N 111.677 111.677 119.268 -7.591 RESID 54 (R): HA 3.185 3.185 3.898 -0.713 RESID 54 (R): CA 57.962 57.962 57.559 0.403 RESID 54 (R): CB 28.429 28.429 27.339 1.090 RESID 54 (R): H 9.306 9.306 8.890 0.416 RESID 55 (C): HA 4.561 4.561 4.439 0.122 RESID 55 (C): CA 57.814 57.814 59.161 -1.347 RESID 55 (C): CB 46.236 46.236 27.858 18.378 RESID 55 (C): H 7.995 7.995 7.873 0.122 RESID 56 (N): N 121.881 121.881 120.510 1.371 RESID 56 (N): HA 4.810 4.810 4.637 0.173 RESID 56 (N): CA 52.366 52.366 52.535 -0.169 RESID 56 (N): CB 37.837 37.837 36.430 1.407 RESID 56 (N): H 8.755 8.755 8.622 0.133 N HA C CA CB H RESID 3 (C): -3.066 0.265 ----- -6.974 9.656 -0.429 RESID 4 (F): -1.057 -0.278 ----- ----- 2.901 0.173 RESID 5 (Q): -1.488 0.249 ----- -1.352 3.183 1.357 RESID 6 (H): 1.163 -0.212 ----- 0.982 -2.567 1.427 RESID 7 (G): -5.102 ----- ----- 0.426 ----- -0.109 RESID 8 (K): -0.393 -0.078 ----- ----- 0.418 -0.270 RESID 9 (V): -0.848 0.360 ----- 0.131 -3.036 0.309 RESID 10 (V): -1.133 -0.030 ----- 1.094 -0.850 0.363 RESID 11 (T): -1.484 -0.158 ----- -0.281 0.495 0.349 RESID 12 (C): 0.787 0.210 ----- -5.749 10.697 0.325 RESID 13 (H): -0.350 0.236 ----- ----- -1.715 0.536 RESID 14 (R): -0.344 0.014 ----- 0.593 -0.110 0.501 RESID 15 (D): 3.150 -0.120 ----- -1.609 -2.147 1.136 RESID 16 (M): 0.502 -0.143 ----- 1.523 1.062 0.229 RESID 17 (K): -3.699 0.146 ----- -1.259 0.677 -0.288 RESID 18 (F): -1.241 -0.088 ----- 0.881 0.095 0.253 RESID 19 (C): -4.780 0.604 ----- -5.495 10.588 -0.103 RESID 20 (Y): 9.362 0.514 ----- 0.969 1.811 -0.399 RESID 21 (H): -0.631 0.015 ----- 0.544 -0.099 -0.518 RESID 22 (N): 0.149 0.595 ----- 0.176 0.186 0.710 RESID 23 (T): -2.737 0.165 ----- -4.290 -0.333 -0.050 RESID 24 (G): -2.242 ----- ----- 1.025 ----- 0.384 RESID 25 (M): 0.248 0.192 ----- 0.098 -0.409 0.046 RESID 26 (P): ----- -0.094 ----- 0.656 0.595 ----- RESID 27 (F): -6.112 -0.075 ----- 0.535 -2.127 -0.167 RESID 28 (R): 0.247 -0.446 ----- 1.084 -1.191 -0.490 RESID 29 (N): 1.144 0.200 ----- -0.759 0.170 -0.549 RESID 30 (L): 2.162 -0.102 ----- 0.204 -0.385 0.429 RESID 31 (K): -4.309 -0.020 ----- 1.117 1.103 0.151 RESID 32 (L): 0.234 0.019 ----- -0.217 2.105 0.134 RESID 33 (I): -1.781 -0.014 ----- 0.228 -1.402 0.263 RESID 34 (L): -2.507 0.088 ----- ----- 1.780 -0.132 RESID 35 (Q): -0.343 -0.503 ----- 6.941 1.403 -0.200 RESID 36 (G): -2.539 ----- ----- 2.414 ----- -0.754 RESID 37 (C): 5.906 0.464 ----- -2.149 18.939 0.048 RESID 38 (S): -3.266 -0.000 ----- 1.777 -0.556 0.585 RESID 39 (S): -1.468 -0.148 ----- 0.334 0.028 0.299 RESID 40 (S): -0.556 -0.077 ----- -2.567 -0.949 -0.067 RESID 41 (C): 4.057 -0.230 ----- -1.139 10.412 -0.549 RESID 42 (S): -1.912 0.006 ----- 1.916 0.308 -0.109 RESID 43 (E): -9.087 0.043 ----- -0.719 0.261 0.204 RESID 44 (T): -0.269 -0.008 ----- ----- 1.411 0.488 RESID 45 (E): 7.859 -0.070 ----- 0.344 -3.016 0.159 RESID 46 (N): ----- 0.429 ----- -2.397 1.224 -0.107 RESID 47 (N): 2.030 0.243 ----- 1.559 1.592 -0.428 RESID 48 (K): -3.999 -0.027 ----- ----- -0.006 -0.163 RESID 49 (C): -6.362 -0.118 ----- -4.625 15.755 0.143 RESID 50 (C): -2.296 0.295 ----- -1.332 15.284 -0.193 RESID 51 (S): -4.112 0.246 ----- -0.294 2.313 0.484 RESID 52 (T): -5.697 0.174 ----- -1.021 0.091 -0.058 RESID 53 (D): -3.600 0.437 ----- -0.468 0.051 -0.272 RESID 54 (R): -7.591 -0.713 ----- 0.403 1.090 0.416 RESID 55 (C): ----- 0.122 ----- -1.347 18.378 0.122 RESID 56 (N): 1.371 0.173 ----- -0.169 1.407 0.133 DATA CS_STAT_INFO N RMS: 3.682 ppm Count: 52 Average Difference: 1.006 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 58 Average Difference: -0.051 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.292 ppm Count: 49 Average Difference: 0.381 +/- 2.283 ppm DATA CS_STAT_INFO CB RMS: 5.729 ppm Count: 52 Average Difference: -2.188 +/- 5.346 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 54 Average Difference: -0.109 +/- 0.445 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.087 5.265 RESID 2 (K): HA 5.390 5.390 5.319 0.071 RESID 2 (K): CA 54.402 54.402 54.489 -0.087 RESID 2 (K): CB 29.734 29.734 33.122 -3.388 RESID 2 (K): H 8.381 8.381 9.422 -1.041 RESID 3 (C): N 117.974 117.974 120.771 -2.797 RESID 3 (C): HA 4.959 4.959 4.581 0.378 RESID 3 (C): CA 51.272 51.272 57.590 -6.317 RESID 3 (C): CB 42.039 42.039 31.335 10.704 RESID 3 (C): H 8.394 8.394 8.531 -0.137 RESID 4 (F): N 120.016 120.016 120.700 -0.684 RESID 4 (F): HA 4.606 4.606 4.817 -0.211 RESID 4 (F): CB 39.719 39.719 37.431 2.288 RESID 4 (F): H 9.550 9.550 9.159 0.391 RESID 5 (Q): N 120.517 120.517 123.742 -3.225 RESID 5 (Q): HA 4.422 4.422 4.241 0.181 RESID 5 (Q): CA 56.003 56.003 57.626 -1.623 RESID 5 (Q): CB 32.594 32.594 29.805 2.789 RESID 5 (Q): H 9.406 9.406 7.894 1.512 RESID 6 (H): N 118.478 118.478 116.473 2.005 RESID 6 (H): HA 4.478 4.478 4.785 -0.307 RESID 6 (H): CA 56.627 56.627 56.086 0.541 RESID 6 (H): CB 27.976 27.976 30.713 -2.737 RESID 6 (H): H 8.827 8.827 7.319 1.508 RESID 7 (G): N 103.072 103.072 107.529 -4.457 RESID 7 (G): CA 45.924 45.924 45.333 0.591 RESID 7 (G): H 8.440 8.440 8.493 -0.053 RESID 8 (K): N 119.909 119.909 120.109 -0.200 RESID 8 (K): HA 4.828 4.828 4.855 -0.027 RESID 8 (K): CB 35.493 35.493 34.915 0.578 RESID 8 (K): H 7.703 7.703 7.962 -0.259 RESID 9 (V): N 122.232 122.232 123.454 -1.222 RESID 9 (V): HA 3.812 3.812 3.787 0.025 RESID 9 (V): CA 63.286 63.286 62.839 0.447 RESID 9 (V): CB 26.812 26.812 31.436 -4.624 RESID 9 (V): H 8.552 8.552 8.540 0.012 RESID 10 (V): N 123.963 123.963 123.915 0.048 RESID 10 (V): HA 4.606 4.606 4.687 -0.081 RESID 10 (V): CA 60.392 60.392 59.375 1.017 RESID 10 (V): CB 34.782 34.782 35.673 -0.891 RESID 10 (V): H 8.920 8.920 8.603 0.317 RESID 11 (T): N 118.572 118.572 120.036 -1.464 RESID 11 (T): HA 4.443 4.443 4.521 -0.078 RESID 11 (T): CA 62.719 62.719 62.936 -0.217 RESID 11 (T): CB 68.689 68.689 68.578 0.111 RESID 11 (T): H 8.517 8.517 8.166 0.351 RESID 12 (C): N 126.835 126.835 126.334 0.501 RESID 12 (C): HA 4.671 4.671 4.418 0.253 RESID 12 (C): CA 53.036 53.036 58.290 -5.254 RESID 12 (C): CB 38.892 38.892 27.768 11.124 RESID 12 (C): H 8.970 8.970 8.681 0.289 RESID 13 (H): N 121.091 121.091 120.618 0.473 RESID 13 (H): HA 4.649 4.649 4.446 0.203 RESID 13 (H): CB 29.498 29.498 31.544 -2.046 RESID 13 (H): H 9.015 9.015 8.552 0.463 RESID 14 (R): N 120.872 120.872 120.161 0.711 RESID 14 (R): HA 4.043 4.043 4.015 0.028 RESID 14 (R): CA 58.962 58.962 57.968 0.995 RESID 14 (R): CB 30.014 30.014 29.686 0.328 RESID 14 (R): H 8.689 8.689 8.125 0.564 RESID 15 (D): N 121.233 121.233 116.623 4.610 RESID 15 (D): HA 4.503 4.503 4.683 -0.180 RESID 15 (D): CA 54.306 54.306 54.758 -0.452 RESID 15 (D): CB 39.107 39.107 41.506 -2.399 RESID 15 (D): H 8.907 8.907 7.794 1.113 RESID 16 (M): N 119.073 119.073 119.896 -0.823 RESID 16 (M): HA 4.415 4.415 4.530 -0.115 RESID 16 (M): CA 55.995 55.995 54.959 1.036 RESID 16 (M): CB 32.662 32.662 31.372 1.290 RESID 16 (M): H 7.811 7.811 7.594 0.217 RESID 17 (K): N 120.187 120.187 121.868 -1.681 RESID 17 (K): HA 4.267 4.267 4.135 0.132 RESID 17 (K): CA 55.889 55.889 57.584 -1.696 RESID 17 (K): CB 34.106 34.106 33.312 0.794 RESID 17 (K): H 7.763 7.763 8.213 -0.450 RESID 18 (F): N 115.631 115.631 116.936 -1.305 RESID 18 (F): HA 5.113 5.113 5.092 0.021 RESID 18 (F): CA 56.971 56.971 56.422 0.549 RESID 18 (F): CB 43.018 43.018 43.265 -0.247 RESID 18 (F): H 8.252 8.252 8.382 -0.130 RESID 19 (C): N 115.508 115.508 120.307 -4.799 RESID 19 (C): HA 6.002 6.002 5.146 0.856 RESID 19 (C): CA 52.258 52.258 58.198 -5.940 RESID 19 (C): CB 38.627 38.627 26.930 11.697 RESID 19 (C): H 9.343 9.343 9.342 0.001 RESID 20 (Y): N 128.934 128.934 120.143 8.791 RESID 20 (Y): HA 6.207 6.207 5.679 0.528 RESID 20 (Y): CA 55.701 55.701 54.872 0.829 RESID 20 (Y): CB 43.184 43.184 40.879 2.305 RESID 20 (Y): H 8.871 8.871 9.106 -0.235 RESID 21 (H): N 122.079 122.079 124.069 -1.990 RESID 21 (H): HA 5.283 5.283 4.867 0.416 RESID 21 (H): CA 54.713 54.713 54.307 0.406 RESID 21 (H): CB 31.719 31.719 31.905 -0.187 RESID 21 (H): H 8.797 8.797 9.262 -0.465 RESID 22 (N): N 128.444 128.444 128.784 -0.340 RESID 22 (N): HA 5.846 5.846 5.382 0.464 RESID 22 (N): CA 52.512 52.512 52.070 0.442 RESID 22 (N): CB 40.821 40.821 40.281 0.540 RESID 22 (N): H 9.823 9.823 9.194 0.629 RESID 23 (T): N 116.691 116.691 117.053 -0.362 RESID 23 (T): HA 4.604 4.604 4.398 0.206 RESID 23 (T): CA 57.003 57.003 61.541 -4.538 RESID 23 (T): CB 69.344 69.344 69.910 -0.566 RESID 23 (T): H 8.561 8.561 8.607 -0.046 RESID 24 (G): N 110.763 110.763 107.621 3.142 RESID 24 (G): CA 44.993 44.993 44.422 0.571 RESID 24 (G): H 8.608 8.608 8.240 0.368 RESID 25 (M): N 120.520 120.520 119.267 1.253 RESID 25 (M): HA 4.818 4.818 4.513 0.305 RESID 25 (M): CA 53.892 53.892 52.630 1.262 RESID 25 (M): CB 32.399 32.399 32.742 -0.344 RESID 25 (M): H 8.418 8.418 8.175 0.243 RESID 26 (P): HA 4.377 4.377 4.248 0.129 RESID 26 (P): CA 63.841 63.841 62.636 1.205 RESID 26 (P): CB 31.750 31.750 31.349 0.401 RESID 27 (F): N 118.056 118.056 124.103 -6.047 RESID 27 (F): HA 4.625 4.625 4.783 -0.158 RESID 27 (F): CA 57.332 57.332 55.765 1.567 RESID 27 (F): CB 39.701 39.701 41.775 -2.074 RESID 27 (F): H 7.988 7.988 8.643 -0.655 RESID 28 (R): N 121.294 121.294 124.841 -3.547 RESID 28 (R): HA 4.059 4.059 4.050 0.009 RESID 28 (R): CA 57.142 57.142 58.149 -1.007 RESID 28 (R): CB 29.711 29.711 29.631 0.080 RESID 28 (R): H 8.333 8.333 9.053 -0.720 RESID 29 (N): N 116.243 116.243 115.775 0.468 RESID 29 (N): HA 4.596 4.596 4.396 0.200 RESID 29 (N): CA 53.795 53.795 54.222 -0.427 RESID 29 (N): CB 38.239 38.239 37.804 0.435 RESID 29 (N): H 8.356 8.356 8.864 -0.508 RESID 30 (L): N 121.660 121.660 120.327 1.333 RESID 30 (L): HA 4.445 4.445 4.668 -0.223 RESID 30 (L): CA 55.203 55.203 55.049 0.154 RESID 30 (L): CB 42.982 42.982 43.560 -0.578 RESID 30 (L): H 8.028 8.028 8.167 -0.139 RESID 31 (K): N 120.928 120.928 126.982 -6.054 RESID 31 (K): HA 4.378 4.378 4.465 -0.087 RESID 31 (K): CA 56.271 56.271 54.462 1.808 RESID 31 (K): CB 32.230 32.230 32.486 -0.256 RESID 31 (K): H 8.306 8.306 8.330 -0.024 RESID 32 (L): N 122.843 122.843 127.870 -5.027 RESID 32 (L): HA 4.446 4.446 4.455 -0.009 RESID 32 (L): CA 54.484 54.484 55.003 -0.519 RESID 32 (L): CB 43.404 43.404 42.581 0.823 RESID 32 (L): H 8.027 8.027 8.624 -0.597 RESID 33 (I): N 123.311 123.311 128.236 -4.925 RESID 33 (I): HA 4.383 4.383 4.395 -0.012 RESID 33 (I): CA 60.595 60.595 59.853 0.742 RESID 33 (I): CB 38.303 38.303 37.430 0.873 RESID 33 (I): H 8.327 8.327 7.989 0.338 RESID 34 (L): N 128.669 128.669 128.795 -0.126 RESID 34 (L): HA 4.794 4.794 4.728 0.066 RESID 34 (L): CB 42.873 42.873 41.907 0.966 RESID 34 (L): H 8.880 8.880 8.354 0.526 RESID 35 (Q): N 121.600 121.600 120.615 0.985 RESID 35 (Q): HA 4.588 4.588 4.973 -0.385 RESID 35 (Q): CA 61.390 61.390 54.698 6.692 RESID 35 (Q): CB 33.866 33.866 30.406 3.460 RESID 35 (Q): H 8.210 8.210 8.493 -0.283 RESID 36 (G): N 106.726 106.726 109.913 -3.187 RESID 36 (G): CA 45.878 45.878 43.181 2.697 RESID 36 (G): H 6.121 6.121 7.640 -1.519 RESID 37 (C): N 124.584 124.584 118.600 5.984 RESID 37 (C): HA 5.874 5.874 5.294 0.580 RESID 37 (C): CA 55.955 55.955 57.900 -1.945 RESID 37 (C): CB 48.202 48.202 29.487 18.715 RESID 37 (C): H 8.505 8.505 8.593 -0.088 RESID 38 (S): N 115.036 115.036 118.165 -3.129 RESID 38 (S): HA 4.980 4.980 4.972 0.008 RESID 38 (S): CA 58.792 58.792 57.204 1.588 RESID 38 (S): CB 65.971 65.971 66.753 -0.782 RESID 38 (S): H 9.749 9.749 9.238 0.511 RESID 39 (S): N 117.276 117.276 120.404 -3.128 RESID 39 (S): HA 4.827 4.827 4.893 -0.066 RESID 39 (S): CA 60.040 60.040 59.335 0.705 RESID 39 (S): CB 63.784 63.784 63.701 0.083 RESID 39 (S): H 9.161 9.161 8.856 0.305 RESID 40 (S): N 115.041 115.041 115.111 -0.070 RESID 40 (S): HA 4.660 4.660 4.827 -0.167 RESID 40 (S): CA 55.868 55.868 56.837 -0.969 RESID 40 (S): CB 64.868 64.868 66.030 -1.162 RESID 40 (S): H 7.911 7.911 7.780 0.131 RESID 41 (C): N 124.146 124.146 121.685 2.461 RESID 41 (C): HA 4.309 4.309 4.560 -0.251 RESID 41 (C): CA 57.567 57.567 58.767 -1.200 RESID 41 (C): CB 40.000 40.000 29.085 10.915 RESID 41 (C): H 8.067 8.067 8.473 -0.406 RESID 42 (S): N 118.590 118.590 122.407 -3.817 RESID 42 (S): HA 4.611 4.611 4.457 0.154 RESID 42 (S): CA 59.020 59.020 57.182 1.838 RESID 42 (S): CB 64.112 64.112 63.404 0.708 RESID 42 (S): H 8.491 8.491 8.540 -0.049 RESID 43 (E): N 118.830 118.830 127.678 -8.848 RESID 43 (E): HA 4.649 4.649 4.168 0.481 RESID 43 (E): CA 56.856 56.856 57.072 -0.216 RESID 43 (E): CB 29.206 29.206 29.184 0.022 RESID 43 (E): H 8.861 8.861 8.669 0.192 RESID 44 (T): N 117.954 117.954 118.033 -0.079 RESID 44 (T): HA 4.619 4.619 4.628 -0.009 RESID 44 (T): CB 72.341 72.341 70.775 1.566 RESID 44 (T): H 9.030 9.030 7.859 1.171 RESID 45 (E): N 127.100 127.100 118.041 9.059 RESID 45 (E): HA 4.094 4.094 4.210 -0.116 RESID 45 (E): CA 58.934 58.934 57.495 1.439 RESID 45 (E): CB 27.009 27.009 29.721 -2.712 RESID 45 (E): H 8.837 8.837 8.610 0.227 RESID 46 (N): HA 4.902 4.902 4.523 0.379 RESID 46 (N): CA 53.244 53.244 54.600 -1.356 RESID 46 (N): CB 40.053 40.053 39.250 0.803 RESID 46 (N): H 8.018 8.018 7.992 0.026 RESID 47 (N): N 120.765 120.765 119.679 1.086 RESID 47 (N): HA 5.362 5.362 5.429 -0.067 RESID 47 (N): CA 53.979 53.979 52.322 1.657 RESID 47 (N): CB 41.749 41.749 40.329 1.420 RESID 47 (N): H 7.835 7.835 7.945 -0.110 RESID 48 (K): N 123.576 123.576 125.939 -2.363 RESID 48 (K): HA 4.842 4.842 4.667 0.175 RESID 48 (K): CB 34.398 34.398 35.009 -0.611 RESID 48 (K): H 8.548 8.548 8.802 -0.254 RESID 49 (C): N 116.141 116.141 116.383 -0.242 RESID 49 (C): HA 5.553 5.553 5.975 -0.422 RESID 49 (C): CA 53.386 53.386 56.127 -2.741 RESID 49 (C): CB 44.935 44.935 28.512 16.423 RESID 49 (C): H 8.873 8.873 8.406 0.467 RESID 50 (C): N 118.484 118.484 121.567 -3.083 RESID 50 (C): HA 5.265 5.265 4.951 0.314 RESID 50 (C): CA 55.983 55.983 57.319 -1.336 RESID 50 (C): CB 46.111 46.111 31.031 15.080 RESID 50 (C): H 9.389 9.389 9.159 0.230 RESID 51 (S): N 115.213 115.213 117.162 -1.949 RESID 51 (S): HA 5.016 5.016 4.774 0.242 RESID 51 (S): CA 58.118 58.118 58.768 -0.650 RESID 51 (S): CB 64.457 64.457 63.078 1.379 RESID 51 (S): H 9.290 9.290 8.740 0.550 RESID 52 (T): N 112.156 112.156 117.771 -5.615 RESID 52 (T): HA 4.692 4.692 4.438 0.254 RESID 52 (T): CA 59.835 59.835 61.409 -1.574 RESID 52 (T): CB 71.872 71.872 70.815 1.057 RESID 52 (T): H 7.624 7.624 7.443 0.181 RESID 53 (D): N 119.869 119.869 124.283 -4.414 RESID 53 (D): HA 4.970 4.970 4.466 0.504 RESID 53 (D): CA 55.485 55.485 56.079 -0.594 RESID 53 (D): CB 40.722 40.722 40.788 -0.066 RESID 53 (D): H 8.410 8.410 8.637 -0.227 RESID 54 (R): N 111.677 111.677 117.105 -5.428 RESID 54 (R): HA 3.185 3.185 3.504 -0.319 RESID 54 (R): CA 57.962 57.962 57.270 0.692 RESID 54 (R): CB 28.429 28.429 26.866 1.563 RESID 54 (R): H 9.306 9.306 8.551 0.755 RESID 55 (C): HA 4.561 4.561 4.656 -0.095 RESID 55 (C): CA 57.814 57.814 58.893 -1.079 RESID 55 (C): CB 46.236 46.236 26.811 19.425 RESID 55 (C): H 7.995 7.995 7.997 -0.002 RESID 56 (N): N 121.881 121.881 119.962 1.919 RESID 56 (N): HA 4.810 4.810 4.694 0.116 RESID 56 (N): CA 52.366 52.366 52.632 -0.266 RESID 56 (N): CB 37.837 37.837 36.501 1.336 RESID 56 (N): H 8.755 8.755 8.797 -0.042 N HA C CA CB H RESID 3 (C): -2.797 0.378 ----- -6.317 10.704 -0.137 RESID 4 (F): -0.684 -0.211 ----- ----- 2.288 0.391 RESID 5 (Q): -3.225 0.181 ----- -1.623 2.789 1.512 RESID 6 (H): 2.005 -0.307 ----- 0.541 -2.737 1.508 RESID 7 (G): -4.457 ----- ----- 0.591 ----- -0.053 RESID 8 (K): -0.200 -0.027 ----- ----- 0.578 -0.259 RESID 9 (V): -1.222 0.025 ----- 0.447 -4.624 0.012 RESID 10 (V): 0.048 -0.081 ----- 1.017 -0.891 0.317 RESID 11 (T): -1.464 -0.078 ----- -0.217 0.111 0.351 RESID 12 (C): 0.501 0.253 ----- -5.254 11.124 0.289 RESID 13 (H): 0.473 0.203 ----- ----- -2.046 0.463 RESID 14 (R): 0.711 0.028 ----- 0.995 0.328 0.564 RESID 15 (D): 4.610 -0.180 ----- -0.452 -2.399 1.113 RESID 16 (M): -0.823 -0.115 ----- 1.036 1.290 0.217 RESID 17 (K): -1.681 0.132 ----- -1.696 0.794 -0.450 RESID 18 (F): -1.305 0.021 ----- 0.549 -0.247 -0.130 RESID 19 (C): -4.799 0.856 ----- -5.940 11.697 0.001 RESID 20 (Y): 8.791 0.528 ----- 0.829 2.305 -0.235 RESID 21 (H): -1.990 0.416 ----- 0.406 -0.187 -0.465 RESID 22 (N): -0.340 0.464 ----- 0.442 0.540 0.629 RESID 23 (T): -0.362 0.206 ----- -4.538 -0.566 -0.046 RESID 24 (G): 3.142 ----- ----- 0.571 ----- 0.368 RESID 25 (M): 1.253 0.305 ----- 1.262 -0.344 0.243 RESID 26 (P): ----- 0.129 ----- 1.205 0.401 ----- RESID 27 (F): -6.047 -0.158 ----- 1.567 -2.074 -0.655 RESID 28 (R): -3.547 0.009 ----- -1.007 0.080 -0.720 RESID 29 (N): 0.468 0.200 ----- -0.427 0.435 -0.508 RESID 30 (L): 1.333 -0.223 ----- 0.154 -0.578 -0.139 RESID 31 (K): -6.054 -0.087 ----- 1.808 -0.256 -0.024 RESID 32 (L): -5.027 -0.009 ----- -0.519 0.823 -0.597 RESID 33 (I): -4.925 -0.012 ----- 0.742 0.873 0.338 RESID 34 (L): -0.126 0.066 ----- ----- 0.966 0.526 RESID 35 (Q): 0.985 -0.385 ----- 6.692 3.460 -0.283 RESID 36 (G): -3.187 ----- ----- 2.697 ----- -1.519 RESID 37 (C): 5.984 0.580 ----- -1.945 18.715 -0.088 RESID 38 (S): -3.129 0.008 ----- 1.588 -0.782 0.511 RESID 39 (S): -3.128 -0.066 ----- 0.705 0.083 0.305 RESID 40 (S): -0.070 -0.167 ----- -0.969 -1.162 0.131 RESID 41 (C): 2.461 -0.251 ----- -1.200 10.915 -0.406 RESID 42 (S): -3.817 0.154 ----- 1.838 0.708 -0.049 RESID 43 (E): -8.848 0.481 ----- -0.216 0.022 0.192 RESID 44 (T): -0.079 -0.009 ----- ----- 1.566 1.171 RESID 45 (E): 9.059 -0.116 ----- 1.439 -2.712 0.227 RESID 46 (N): ----- 0.379 ----- -1.356 0.803 0.026 RESID 47 (N): 1.086 -0.067 ----- 1.657 1.420 -0.110 RESID 48 (K): -2.363 0.175 ----- ----- -0.611 -0.254 RESID 49 (C): -0.242 -0.422 ----- -2.741 16.423 0.467 RESID 50 (C): -3.083 0.314 ----- -1.336 15.080 0.230 RESID 51 (S): -1.949 0.242 ----- -0.650 1.379 0.550 RESID 52 (T): -5.615 0.254 ----- -1.574 1.057 0.181 RESID 53 (D): -4.414 0.504 ----- -0.594 -0.066 -0.227 RESID 54 (R): -5.428 -0.319 ----- 0.692 1.563 0.755 RESID 55 (C): ----- -0.095 ----- -1.079 19.425 -0.002 RESID 56 (N): 1.919 0.116 ----- -0.266 1.336 -0.042 DATA CS_STAT_INFO N RMS: 3.686 ppm Count: 52 Average Difference: 0.891 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 58 Average Difference: -0.077 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.172 ppm Count: 49 Average Difference: 0.215 +/- 2.184 ppm DATA CS_STAT_INFO CB RMS: 5.939 ppm Count: 52 Average Difference: -2.239 +/- 5.554 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 54 Average Difference: -0.095 +/- 0.554 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 123.092 3.260 RESID 2 (K): HA 5.390 5.390 5.049 0.341 RESID 2 (K): CA 54.402 54.402 55.406 -1.004 RESID 2 (K): CB 29.734 29.734 32.528 -2.794 RESID 2 (K): H 8.381 8.381 8.434 -0.053 RESID 3 (C): N 117.974 117.974 120.489 -2.515 RESID 3 (C): HA 4.959 4.959 4.554 0.405 RESID 3 (C): CA 51.272 51.272 58.111 -6.839 RESID 3 (C): CB 42.039 42.039 32.134 9.905 RESID 3 (C): H 8.394 8.394 9.037 -0.643 RESID 4 (F): N 120.016 120.016 121.030 -1.014 RESID 4 (F): HA 4.606 4.606 4.952 -0.346 RESID 4 (F): CB 39.719 39.719 37.064 2.655 RESID 4 (F): H 9.550 9.550 9.161 0.389 RESID 5 (Q): N 120.517 120.517 122.665 -2.148 RESID 5 (Q): HA 4.422 4.422 4.329 0.093 RESID 5 (Q): CA 56.003 56.003 57.630 -1.627 RESID 5 (Q): CB 32.594 32.594 29.878 2.716 RESID 5 (Q): H 9.406 9.406 7.817 1.589 RESID 6 (H): N 118.478 118.478 116.007 2.471 RESID 6 (H): HA 4.478 4.478 4.742 -0.264 RESID 6 (H): CA 56.627 56.627 56.015 0.612 RESID 6 (H): CB 27.976 27.976 30.185 -2.209 RESID 6 (H): H 8.827 8.827 7.726 1.101 RESID 7 (G): N 103.072 103.072 106.119 -3.047 RESID 7 (G): CA 45.924 45.924 45.403 0.521 RESID 7 (G): H 8.440 8.440 8.575 -0.135 RESID 8 (K): N 119.909 119.909 121.285 -1.376 RESID 8 (K): HA 4.828 4.828 4.800 0.028 RESID 8 (K): CB 35.493 35.493 34.650 0.843 RESID 8 (K): H 7.703 7.703 7.930 -0.227 RESID 9 (V): N 122.232 122.232 122.586 -0.354 RESID 9 (V): HA 3.812 3.812 3.690 0.122 RESID 9 (V): CA 63.286 63.286 62.979 0.307 RESID 9 (V): CB 26.812 26.812 30.803 -3.991 RESID 9 (V): H 8.552 8.552 8.511 0.041 RESID 10 (V): N 123.963 123.963 123.814 0.149 RESID 10 (V): HA 4.606 4.606 4.756 -0.150 RESID 10 (V): CA 60.392 60.392 59.372 1.020 RESID 10 (V): CB 34.782 34.782 35.410 -0.628 RESID 10 (V): H 8.920 8.920 8.715 0.205 RESID 11 (T): N 118.572 118.572 119.654 -1.082 RESID 11 (T): HA 4.443 4.443 4.809 -0.366 RESID 11 (T): CA 62.719 62.719 63.184 -0.466 RESID 11 (T): CB 68.689 68.689 68.964 -0.275 RESID 11 (T): H 8.517 8.517 8.217 0.300 RESID 12 (C): N 126.835 126.835 126.300 0.535 RESID 12 (C): HA 4.671 4.671 4.525 0.146 RESID 12 (C): CA 53.036 53.036 58.968 -5.932 RESID 12 (C): CB 38.892 38.892 27.582 11.310 RESID 12 (C): H 8.970 8.970 8.737 0.233 RESID 13 (H): N 121.091 121.091 122.700 -1.609 RESID 13 (H): HA 4.649 4.649 4.458 0.191 RESID 13 (H): CB 29.498 29.498 31.061 -1.563 RESID 13 (H): H 9.015 9.015 8.553 0.462 RESID 14 (R): N 120.872 120.872 121.799 -0.927 RESID 14 (R): HA 4.043 4.043 3.951 0.092 RESID 14 (R): CA 58.962 58.962 58.336 0.626 RESID 14 (R): CB 30.014 30.014 29.831 0.183 RESID 14 (R): H 8.689 8.689 8.006 0.683 RESID 15 (D): N 121.233 121.233 119.278 1.955 RESID 15 (D): HA 4.503 4.503 4.625 -0.122 RESID 15 (D): CA 54.306 54.306 56.497 -2.191 RESID 15 (D): CB 39.107 39.107 41.289 -2.182 RESID 15 (D): H 8.907 8.907 7.924 0.983 RESID 16 (M): N 119.073 119.073 118.074 0.999 RESID 16 (M): HA 4.415 4.415 4.785 -0.370 RESID 16 (M): CA 55.995 55.995 54.356 1.639 RESID 16 (M): CB 32.662 32.662 31.942 0.720 RESID 16 (M): H 7.811 7.811 7.760 0.051 RESID 17 (K): N 120.187 120.187 122.845 -2.658 RESID 17 (K): HA 4.267 4.267 4.146 0.121 RESID 17 (K): CA 55.889 55.889 56.525 -0.636 RESID 17 (K): CB 34.106 34.106 32.863 1.243 RESID 17 (K): H 7.763 7.763 8.357 -0.594 RESID 18 (F): N 115.631 115.631 117.455 -1.824 RESID 18 (F): HA 5.113 5.113 5.251 -0.138 RESID 18 (F): CA 56.971 56.971 56.325 0.646 RESID 18 (F): CB 43.018 43.018 41.937 1.081 RESID 18 (F): H 8.252 8.252 8.019 0.233 RESID 19 (C): N 115.508 115.508 121.675 -6.167 RESID 19 (C): HA 6.002 6.002 5.182 0.820 RESID 19 (C): CA 52.258 52.258 58.033 -5.775 RESID 19 (C): CB 38.627 38.627 27.715 10.912 RESID 19 (C): H 9.343 9.343 9.353 -0.010 RESID 20 (Y): N 128.934 128.934 117.204 11.730 RESID 20 (Y): HA 6.207 6.207 5.989 0.218 RESID 20 (Y): CA 55.701 55.701 54.745 0.956 RESID 20 (Y): CB 43.184 43.184 41.554 1.630 RESID 20 (Y): H 8.871 8.871 9.076 -0.205 RESID 21 (H): N 122.079 122.079 122.977 -0.898 RESID 21 (H): HA 5.283 5.283 5.122 0.161 RESID 21 (H): CA 54.713 54.713 54.312 0.401 RESID 21 (H): CB 31.719 31.719 32.547 -0.828 RESID 21 (H): H 8.797 8.797 8.827 -0.030 RESID 22 (N): N 128.444 128.444 128.538 -0.094 RESID 22 (N): HA 5.846 5.846 5.169 0.677 RESID 22 (N): CA 52.512 52.512 53.849 -1.337 RESID 22 (N): CB 40.821 40.821 39.230 1.591 RESID 22 (N): H 9.823 9.823 8.985 0.838 RESID 23 (T): N 116.691 116.691 120.358 -3.667 RESID 23 (T): HA 4.604 4.604 4.640 -0.036 RESID 23 (T): CA 57.003 57.003 60.306 -3.303 RESID 23 (T): CB 69.344 69.344 70.767 -1.423 RESID 23 (T): H 8.561 8.561 8.847 -0.286 RESID 24 (G): N 110.763 110.763 108.982 1.781 RESID 24 (G): CA 44.993 44.993 45.662 -0.669 RESID 24 (G): H 8.608 8.608 8.449 0.159 RESID 25 (M): N 120.520 120.520 121.808 -1.288 RESID 25 (M): HA 4.818 4.818 4.837 -0.019 RESID 25 (M): CA 53.892 53.892 53.039 0.853 RESID 25 (M): CB 32.399 32.399 33.170 -0.771 RESID 25 (M): H 8.418 8.418 8.287 0.131 RESID 26 (P): HA 4.377 4.377 4.542 -0.165 RESID 26 (P): CA 63.841 63.841 63.214 0.627 RESID 26 (P): CB 31.750 31.750 31.898 -0.147 RESID 27 (F): N 118.056 118.056 122.855 -4.799 RESID 27 (F): HA 4.625 4.625 4.511 0.114 RESID 27 (F): CA 57.332 57.332 58.095 -0.763 RESID 27 (F): CB 39.701 39.701 39.534 0.167 RESID 27 (F): H 7.988 7.988 8.634 -0.646 RESID 28 (R): N 121.294 121.294 123.388 -2.094 RESID 28 (R): HA 4.059 4.059 4.468 -0.409 RESID 28 (R): CA 57.142 57.142 55.590 1.552 RESID 28 (R): CB 29.711 29.711 31.366 -1.655 RESID 28 (R): H 8.333 8.333 8.691 -0.358 RESID 29 (N): N 116.243 116.243 118.102 -1.859 RESID 29 (N): HA 4.596 4.596 4.377 0.219 RESID 29 (N): CA 53.795 53.795 54.144 -0.349 RESID 29 (N): CB 38.239 38.239 38.310 -0.071 RESID 29 (N): H 8.356 8.356 8.979 -0.623 RESID 30 (L): N 121.660 121.660 119.446 2.214 RESID 30 (L): HA 4.445 4.445 4.579 -0.134 RESID 30 (L): CA 55.203 55.203 54.763 0.440 RESID 30 (L): CB 42.982 42.982 42.824 0.158 RESID 30 (L): H 8.028 8.028 7.608 0.420 RESID 31 (K): N 120.928 120.928 126.466 -5.538 RESID 31 (K): HA 4.378 4.378 4.480 -0.102 RESID 31 (K): CA 56.271 56.271 55.423 0.848 RESID 31 (K): CB 32.230 32.230 30.785 1.446 RESID 31 (K): H 8.306 8.306 8.495 -0.189 RESID 32 (L): N 122.843 122.843 123.339 -0.496 RESID 32 (L): HA 4.446 4.446 4.571 -0.125 RESID 32 (L): CA 54.484 54.484 53.552 0.932 RESID 32 (L): CB 43.404 43.404 43.835 -0.431 RESID 32 (L): H 8.027 8.027 8.004 0.023 RESID 33 (I): N 123.311 123.311 125.880 -2.569 RESID 33 (I): HA 4.383 4.383 4.191 0.192 RESID 33 (I): CA 60.595 60.595 59.944 0.651 RESID 33 (I): CB 38.303 38.303 39.186 -0.883 RESID 33 (I): H 8.327 8.327 8.490 -0.163 RESID 34 (L): N 128.669 128.669 131.223 -2.554 RESID 34 (L): HA 4.794 4.794 4.577 0.217 RESID 34 (L): CB 42.873 42.873 41.267 1.606 RESID 34 (L): H 8.880 8.880 8.907 -0.027 RESID 35 (Q): N 121.600 121.600 122.846 -1.246 RESID 35 (Q): HA 4.588 4.588 5.303 -0.715 RESID 35 (Q): CA 61.390 61.390 54.631 6.759 RESID 35 (Q): CB 33.866 33.866 31.482 2.384 RESID 35 (Q): H 8.210 8.210 8.057 0.153 RESID 36 (G): N 106.726 106.726 109.872 -3.146 RESID 36 (G): CA 45.878 45.878 43.509 2.369 RESID 36 (G): H 6.121 6.121 7.670 -1.549 RESID 37 (C): N 124.584 124.584 118.754 5.830 RESID 37 (C): HA 5.874 5.874 5.350 0.524 RESID 37 (C): CA 55.955 55.955 57.959 -2.004 RESID 37 (C): CB 48.202 48.202 30.642 17.559 RESID 37 (C): H 8.505 8.505 8.534 -0.029 RESID 38 (S): N 115.036 115.036 118.421 -3.385 RESID 38 (S): HA 4.980 4.980 5.078 -0.098 RESID 38 (S): CA 58.792 58.792 56.273 2.519 RESID 38 (S): CB 65.971 65.971 65.680 0.291 RESID 38 (S): H 9.749 9.749 9.393 0.356 RESID 39 (S): N 117.276 117.276 119.760 -2.484 RESID 39 (S): HA 4.827 4.827 4.886 -0.059 RESID 39 (S): CA 60.040 60.040 60.885 -0.845 RESID 39 (S): CB 63.784 63.784 63.764 0.020 RESID 39 (S): H 9.161 9.161 8.828 0.333 RESID 40 (S): N 115.041 115.041 114.988 0.053 RESID 40 (S): HA 4.660 4.660 4.766 -0.106 RESID 40 (S): CA 55.868 55.868 57.619 -1.751 RESID 40 (S): CB 64.868 64.868 65.965 -1.097 RESID 40 (S): H 7.911 7.911 7.734 0.177 RESID 41 (C): N 124.146 124.146 121.972 2.174 RESID 41 (C): HA 4.309 4.309 4.567 -0.258 RESID 41 (C): CA 57.567 57.567 58.303 -0.736 RESID 41 (C): CB 40.000 40.000 30.306 9.694 RESID 41 (C): H 8.067 8.067 8.383 -0.316 RESID 42 (S): N 118.590 118.590 120.842 -2.252 RESID 42 (S): HA 4.611 4.611 4.479 0.132 RESID 42 (S): CA 59.020 59.020 57.329 1.691 RESID 42 (S): CB 64.112 64.112 63.385 0.727 RESID 42 (S): H 8.491 8.491 8.551 -0.060 RESID 43 (E): N 118.830 118.830 128.052 -9.222 RESID 43 (E): HA 4.649 4.649 4.007 0.642 RESID 43 (E): CA 56.856 56.856 57.664 -0.808 RESID 43 (E): CB 29.206 29.206 29.247 -0.042 RESID 43 (E): H 8.861 8.861 8.716 0.145 RESID 44 (T): N 117.954 117.954 117.964 -0.010 RESID 44 (T): HA 4.619 4.619 4.650 -0.031 RESID 44 (T): CB 72.341 72.341 70.757 1.584 RESID 44 (T): H 9.030 9.030 8.306 0.724 RESID 45 (E): N 127.100 127.100 119.250 7.850 RESID 45 (E): HA 4.094 4.094 4.156 -0.062 RESID 45 (E): CA 58.934 58.934 58.429 0.505 RESID 45 (E): CB 27.009 27.009 29.646 -2.637 RESID 45 (E): H 8.837 8.837 8.777 0.060 RESID 46 (N): HA 4.902 4.902 4.785 0.117 RESID 46 (N): CA 53.244 53.244 54.933 -1.689 RESID 46 (N): CB 40.053 40.053 39.192 0.861 RESID 46 (N): H 8.018 8.018 8.117 -0.099 RESID 47 (N): N 120.765 120.765 118.620 2.145 RESID 47 (N): HA 5.362 5.362 5.124 0.238 RESID 47 (N): CA 53.979 53.979 52.333 1.646 RESID 47 (N): CB 41.749 41.749 40.080 1.669 RESID 47 (N): H 7.835 7.835 8.114 -0.279 RESID 48 (K): N 123.576 123.576 128.674 -5.098 RESID 48 (K): HA 4.842 4.842 4.894 -0.052 RESID 48 (K): CB 34.398 34.398 33.048 1.350 RESID 48 (K): H 8.548 8.548 8.540 0.008 RESID 49 (C): N 116.141 116.141 124.311 -8.170 RESID 49 (C): HA 5.553 5.553 5.705 -0.152 RESID 49 (C): CA 53.386 53.386 57.847 -4.461 RESID 49 (C): CB 44.935 44.935 26.681 18.254 RESID 49 (C): H 8.873 8.873 8.541 0.332 RESID 50 (C): N 118.484 118.484 122.711 -4.227 RESID 50 (C): HA 5.265 5.265 4.985 0.280 RESID 50 (C): CA 55.983 55.983 57.430 -1.447 RESID 50 (C): CB 46.111 46.111 30.802 15.309 RESID 50 (C): H 9.389 9.389 9.445 -0.056 RESID 51 (S): N 115.213 115.213 117.078 -1.865 RESID 51 (S): HA 5.016 5.016 4.939 0.077 RESID 51 (S): CA 58.118 58.118 57.855 0.263 RESID 51 (S): CB 64.457 64.457 62.760 1.697 RESID 51 (S): H 9.290 9.290 8.549 0.741 RESID 52 (T): N 112.156 112.156 117.645 -5.489 RESID 52 (T): HA 4.692 4.692 4.473 0.219 RESID 52 (T): CA 59.835 59.835 61.398 -1.563 RESID 52 (T): CB 71.872 71.872 72.030 -0.158 RESID 52 (T): H 7.624 7.624 7.308 0.316 RESID 53 (D): N 119.869 119.869 121.790 -1.921 RESID 53 (D): HA 4.970 4.970 4.327 0.643 RESID 53 (D): CA 55.485 55.485 55.643 -0.158 RESID 53 (D): CB 40.722 40.722 40.786 -0.064 RESID 53 (D): H 8.410 8.410 8.725 -0.315 RESID 54 (R): N 111.677 111.677 120.301 -8.624 RESID 54 (R): HA 3.185 3.185 3.510 -0.325 RESID 54 (R): CA 57.962 57.962 57.456 0.506 RESID 54 (R): CB 28.429 28.429 27.039 1.390 RESID 54 (R): H 9.306 9.306 8.846 0.460 RESID 55 (C): HA 4.561 4.561 4.471 0.090 RESID 55 (C): CA 57.814 57.814 59.275 -1.461 RESID 55 (C): CB 46.236 46.236 27.002 19.234 RESID 55 (C): H 7.995 7.995 7.915 0.080 RESID 56 (N): N 121.881 121.881 120.283 1.598 RESID 56 (N): HA 4.810 4.810 4.702 0.108 RESID 56 (N): CA 52.366 52.366 52.553 -0.187 RESID 56 (N): CB 37.837 37.837 36.520 1.317 RESID 56 (N): H 8.755 8.755 8.633 0.122 N HA C CA CB H RESID 3 (C): -2.515 0.405 ----- -6.839 9.905 -0.643 RESID 4 (F): -1.014 -0.346 ----- ----- 2.655 0.389 RESID 5 (Q): -2.148 0.093 ----- -1.627 2.716 1.589 RESID 6 (H): 2.471 -0.264 ----- 0.612 -2.209 1.101 RESID 7 (G): -3.047 ----- ----- 0.521 ----- -0.135 RESID 8 (K): -1.376 0.028 ----- ----- 0.843 -0.227 RESID 9 (V): -0.354 0.122 ----- 0.307 -3.991 0.041 RESID 10 (V): 0.149 -0.150 ----- 1.020 -0.628 0.205 RESID 11 (T): -1.082 -0.366 ----- -0.466 -0.275 0.300 RESID 12 (C): 0.535 0.146 ----- -5.932 11.310 0.233 RESID 13 (H): -1.609 0.191 ----- ----- -1.563 0.462 RESID 14 (R): -0.927 0.092 ----- 0.626 0.183 0.683 RESID 15 (D): 1.955 -0.122 ----- -2.191 -2.182 0.983 RESID 16 (M): 0.999 -0.370 ----- 1.639 0.720 0.051 RESID 17 (K): -2.658 0.121 ----- -0.636 1.243 -0.594 RESID 18 (F): -1.824 -0.138 ----- 0.646 1.081 0.233 RESID 19 (C): -6.167 0.820 ----- -5.775 10.912 -0.010 RESID 20 (Y): 11.730 0.218 ----- 0.956 1.630 -0.205 RESID 21 (H): -0.898 0.161 ----- 0.401 -0.828 -0.030 RESID 22 (N): -0.094 0.677 ----- -1.337 1.591 0.838 RESID 23 (T): -3.667 -0.036 ----- -3.303 -1.423 -0.286 RESID 24 (G): 1.781 ----- ----- -0.669 ----- 0.159 RESID 25 (M): -1.288 -0.019 ----- 0.853 -0.771 0.131 RESID 26 (P): ----- -0.165 ----- 0.627 -0.147 ----- RESID 27 (F): -4.799 0.114 ----- -0.763 0.167 -0.646 RESID 28 (R): -2.094 -0.409 ----- 1.552 -1.655 -0.358 RESID 29 (N): -1.859 0.219 ----- -0.349 -0.071 -0.623 RESID 30 (L): 2.214 -0.134 ----- 0.440 0.158 0.420 RESID 31 (K): -5.538 -0.102 ----- 0.848 1.446 -0.189 RESID 32 (L): -0.496 -0.125 ----- 0.932 -0.431 0.023 RESID 33 (I): -2.569 0.192 ----- 0.651 -0.883 -0.163 RESID 34 (L): -2.554 0.217 ----- ----- 1.606 -0.027 RESID 35 (Q): -1.246 -0.715 ----- 6.759 2.384 0.153 RESID 36 (G): -3.146 ----- ----- 2.369 ----- -1.549 RESID 37 (C): 5.830 0.524 ----- -2.004 17.559 -0.029 RESID 38 (S): -3.385 -0.098 ----- 2.519 0.291 0.356 RESID 39 (S): -2.484 -0.059 ----- -0.845 0.020 0.333 RESID 40 (S): 0.053 -0.106 ----- -1.751 -1.097 0.177 RESID 41 (C): 2.174 -0.258 ----- -0.736 9.694 -0.316 RESID 42 (S): -2.252 0.132 ----- 1.691 0.727 -0.060 RESID 43 (E): -9.222 0.642 ----- -0.808 -0.042 0.145 RESID 44 (T): -0.010 -0.031 ----- ----- 1.584 0.724 RESID 45 (E): 7.850 -0.062 ----- 0.505 -2.637 0.060 RESID 46 (N): ----- 0.117 ----- -1.689 0.861 -0.099 RESID 47 (N): 2.145 0.238 ----- 1.646 1.669 -0.279 RESID 48 (K): -5.098 -0.052 ----- ----- 1.350 0.008 RESID 49 (C): -8.170 -0.152 ----- -4.461 18.254 0.332 RESID 50 (C): -4.227 0.280 ----- -1.447 15.309 -0.056 RESID 51 (S): -1.865 0.077 ----- 0.263 1.697 0.741 RESID 52 (T): -5.489 0.219 ----- -1.563 -0.158 0.316 RESID 53 (D): -1.921 0.643 ----- -0.158 -0.064 -0.315 RESID 54 (R): -8.624 -0.325 ----- 0.506 1.390 0.460 RESID 55 (C): ----- 0.090 ----- -1.461 19.234 0.080 RESID 56 (N): 1.598 0.108 ----- -0.187 1.317 0.122 DATA CS_STAT_INFO N RMS: 3.882 ppm Count: 52 Average Difference: 1.211 +/- 3.724 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 58 Average Difference: -0.057 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.270 ppm Count: 49 Average Difference: 0.390 +/- 2.260 ppm DATA CS_STAT_INFO CB RMS: 5.860 ppm Count: 52 Average Difference: -2.263 +/- 5.458 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 54 Average Difference: -0.092 +/- 0.490 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 120.701 5.651 RESID 2 (K): HA 5.390 5.390 5.293 0.097 RESID 2 (K): CA 54.402 54.402 54.803 -0.401 RESID 2 (K): CB 29.734 29.734 32.879 -3.145 RESID 2 (K): H 8.381 8.381 8.198 0.183 RESID 3 (C): N 117.974 117.974 120.931 -2.957 RESID 3 (C): HA 4.959 4.959 4.550 0.409 RESID 3 (C): CA 51.272 51.272 58.290 -7.018 RESID 3 (C): CB 42.039 42.039 32.375 9.664 RESID 3 (C): H 8.394 8.394 8.797 -0.403 RESID 4 (F): N 120.016 120.016 121.287 -1.271 RESID 4 (F): HA 4.606 4.606 4.922 -0.316 RESID 4 (F): CB 39.719 39.719 37.276 2.443 RESID 4 (F): H 9.550 9.550 9.236 0.314 RESID 5 (Q): N 120.517 120.517 123.486 -2.969 RESID 5 (Q): HA 4.422 4.422 4.209 0.213 RESID 5 (Q): CA 56.003 56.003 57.631 -1.628 RESID 5 (Q): CB 32.594 32.594 29.860 2.734 RESID 5 (Q): H 9.406 9.406 7.955 1.451 RESID 6 (H): N 118.478 118.478 115.063 3.415 RESID 6 (H): HA 4.478 4.478 4.705 -0.227 RESID 6 (H): CA 56.627 56.627 56.581 0.046 RESID 6 (H): CB 27.976 27.976 30.833 -2.857 RESID 6 (H): H 8.827 8.827 7.779 1.048 RESID 7 (G): N 103.072 103.072 106.166 -3.094 RESID 7 (G): CA 45.924 45.924 45.095 0.829 RESID 7 (G): H 8.440 8.440 8.556 -0.116 RESID 8 (K): N 119.909 119.909 121.061 -1.152 RESID 8 (K): HA 4.828 4.828 4.813 0.015 RESID 8 (K): CB 35.493 35.493 34.554 0.939 RESID 8 (K): H 7.703 7.703 8.009 -0.306 RESID 9 (V): N 122.232 122.232 122.232 0.000 RESID 9 (V): HA 3.812 3.812 3.621 0.191 RESID 9 (V): CA 63.286 63.286 62.778 0.508 RESID 9 (V): CB 26.812 26.812 31.388 -4.576 RESID 9 (V): H 8.552 8.552 8.403 0.149 RESID 10 (V): N 123.963 123.963 123.681 0.282 RESID 10 (V): HA 4.606 4.606 4.680 -0.074 RESID 10 (V): CA 60.392 60.392 58.959 1.433 RESID 10 (V): CB 34.782 34.782 35.611 -0.829 RESID 10 (V): H 8.920 8.920 8.656 0.264 RESID 11 (T): N 118.572 118.572 119.706 -1.134 RESID 11 (T): HA 4.443 4.443 4.439 0.004 RESID 11 (T): CA 62.719 62.719 63.685 -0.966 RESID 11 (T): CB 68.689 68.689 68.284 0.405 RESID 11 (T): H 8.517 8.517 8.304 0.213 RESID 12 (C): N 126.835 126.835 126.868 -0.033 RESID 12 (C): HA 4.671 4.671 4.504 0.167 RESID 12 (C): CA 53.036 53.036 58.367 -5.331 RESID 12 (C): CB 38.892 38.892 28.221 10.671 RESID 12 (C): H 8.970 8.970 8.794 0.176 RESID 13 (H): N 121.091 121.091 121.418 -0.327 RESID 13 (H): HA 4.649 4.649 4.463 0.186 RESID 13 (H): CB 29.498 29.498 31.244 -1.746 RESID 13 (H): H 9.015 9.015 8.510 0.505 RESID 14 (R): N 120.872 120.872 123.084 -2.212 RESID 14 (R): HA 4.043 4.043 3.930 0.113 RESID 14 (R): CA 58.962 58.962 58.365 0.597 RESID 14 (R): CB 30.014 30.014 29.635 0.379 RESID 14 (R): H 8.689 8.689 8.298 0.391 RESID 15 (D): N 121.233 121.233 117.968 3.265 RESID 15 (D): HA 4.503 4.503 4.667 -0.164 RESID 15 (D): CA 54.306 54.306 54.929 -0.623 RESID 15 (D): CB 39.107 39.107 41.755 -2.648 RESID 15 (D): H 8.907 8.907 7.441 1.466 RESID 16 (M): N 119.073 119.073 119.018 0.055 RESID 16 (M): HA 4.415 4.415 4.645 -0.230 RESID 16 (M): CA 55.995 55.995 54.801 1.194 RESID 16 (M): CB 32.662 32.662 31.295 1.367 RESID 16 (M): H 7.811 7.811 7.690 0.121 RESID 17 (K): N 120.187 120.187 122.263 -2.076 RESID 17 (K): HA 4.267 4.267 4.225 0.042 RESID 17 (K): CA 55.889 55.889 56.691 -0.802 RESID 17 (K): CB 34.106 34.106 33.386 0.719 RESID 17 (K): H 7.763 7.763 8.229 -0.466 RESID 18 (F): N 115.631 115.631 116.792 -1.161 RESID 18 (F): HA 5.113 5.113 5.037 0.076 RESID 18 (F): CA 56.971 56.971 56.338 0.633 RESID 18 (F): CB 43.018 43.018 42.962 0.056 RESID 18 (F): H 8.252 8.252 7.905 0.347 RESID 19 (C): N 115.508 115.508 119.885 -4.377 RESID 19 (C): HA 6.002 6.002 5.123 0.879 RESID 19 (C): CA 52.258 52.258 57.962 -5.704 RESID 19 (C): CB 38.627 38.627 28.565 10.062 RESID 19 (C): H 9.343 9.343 9.510 -0.167 RESID 20 (Y): N 128.934 128.934 117.447 11.487 RESID 20 (Y): HA 6.207 6.207 5.881 0.326 RESID 20 (Y): CA 55.701 55.701 55.072 0.629 RESID 20 (Y): CB 43.184 43.184 41.227 1.957 RESID 20 (Y): H 8.871 8.871 9.213 -0.342 RESID 21 (H): N 122.079 122.079 123.483 -1.404 RESID 21 (H): HA 5.283 5.283 4.869 0.414 RESID 21 (H): CA 54.713 54.713 53.906 0.807 RESID 21 (H): CB 31.719 31.719 31.277 0.442 RESID 21 (H): H 8.797 8.797 9.178 -0.381 RESID 22 (N): N 128.444 128.444 127.333 1.111 RESID 22 (N): HA 5.846 5.846 5.398 0.448 RESID 22 (N): CA 52.512 52.512 52.483 0.029 RESID 22 (N): CB 40.821 40.821 41.900 -1.079 RESID 22 (N): H 9.823 9.823 8.925 0.898 RESID 23 (T): N 116.691 116.691 118.299 -1.608 RESID 23 (T): HA 4.604 4.604 5.203 -0.599 RESID 23 (T): CA 57.003 57.003 59.312 -2.309 RESID 23 (T): CB 69.344 69.344 71.214 -1.870 RESID 23 (T): H 8.561 8.561 7.701 0.860 RESID 24 (G): N 110.763 110.763 108.722 2.041 RESID 24 (G): CA 44.993 44.993 44.269 0.724 RESID 24 (G): H 8.608 8.608 8.261 0.347 RESID 25 (M): N 120.520 120.520 121.034 -0.514 RESID 25 (M): HA 4.818 4.818 4.703 0.115 RESID 25 (M): CA 53.892 53.892 53.658 0.234 RESID 25 (M): CB 32.399 32.399 33.025 -0.626 RESID 25 (M): H 8.418 8.418 8.335 0.083 RESID 26 (P): HA 4.377 4.377 4.446 -0.069 RESID 26 (P): CA 63.841 63.841 63.116 0.725 RESID 26 (P): CB 31.750 31.750 31.223 0.527 RESID 27 (F): N 118.056 118.056 123.618 -5.562 RESID 27 (F): HA 4.625 4.625 4.738 -0.113 RESID 27 (F): CA 57.332 57.332 56.066 1.266 RESID 27 (F): CB 39.701 39.701 43.203 -3.502 RESID 27 (F): H 7.988 7.988 7.859 0.129 RESID 28 (R): N 121.294 121.294 123.879 -2.585 RESID 28 (R): HA 4.059 4.059 4.124 -0.065 RESID 28 (R): CA 57.142 57.142 58.279 -1.137 RESID 28 (R): CB 29.711 29.711 29.736 -0.025 RESID 28 (R): H 8.333 8.333 8.980 -0.647 RESID 29 (N): N 116.243 116.243 116.204 0.039 RESID 29 (N): HA 4.596 4.596 4.409 0.187 RESID 29 (N): CA 53.795 53.795 54.555 -0.760 RESID 29 (N): CB 38.239 38.239 37.700 0.539 RESID 29 (N): H 8.356 8.356 8.834 -0.478 RESID 30 (L): N 121.660 121.660 122.619 -0.959 RESID 30 (L): HA 4.445 4.445 4.476 -0.031 RESID 30 (L): CA 55.203 55.203 54.630 0.572 RESID 30 (L): CB 42.982 42.982 41.798 1.184 RESID 30 (L): H 8.028 8.028 7.920 0.108 RESID 31 (K): N 120.928 120.928 125.643 -4.715 RESID 31 (K): HA 4.378 4.378 4.542 -0.164 RESID 31 (K): CA 56.271 56.271 54.492 1.779 RESID 31 (K): CB 32.230 32.230 32.046 0.184 RESID 31 (K): H 8.306 8.306 7.952 0.354 RESID 32 (L): N 122.843 122.843 126.538 -3.695 RESID 32 (L): HA 4.446 4.446 4.450 -0.004 RESID 32 (L): CA 54.484 54.484 54.505 -0.021 RESID 32 (L): CB 43.404 43.404 42.597 0.807 RESID 32 (L): H 8.027 8.027 8.378 -0.351 RESID 33 (I): N 123.311 123.311 127.603 -4.292 RESID 33 (I): HA 4.383 4.383 4.401 -0.018 RESID 33 (I): CA 60.595 60.595 59.869 0.726 RESID 33 (I): CB 38.303 38.303 36.970 1.333 RESID 33 (I): H 8.327 8.327 7.995 0.332 RESID 34 (L): N 128.669 128.669 127.848 0.821 RESID 34 (L): HA 4.794 4.794 4.720 0.074 RESID 34 (L): CB 42.873 42.873 42.125 0.748 RESID 34 (L): H 8.880 8.880 8.803 0.077 RESID 35 (Q): N 121.600 121.600 120.802 0.798 RESID 35 (Q): HA 4.588 4.588 4.972 -0.384 RESID 35 (Q): CA 61.390 61.390 55.222 6.168 RESID 35 (Q): CB 33.866 33.866 29.769 4.097 RESID 35 (Q): H 8.210 8.210 8.248 -0.038 RESID 36 (G): N 106.726 106.726 110.281 -3.555 RESID 36 (G): CA 45.878 45.878 43.330 2.548 RESID 36 (G): H 6.121 6.121 7.867 -1.746 RESID 37 (C): N 124.584 124.584 117.768 6.816 RESID 37 (C): HA 5.874 5.874 5.225 0.649 RESID 37 (C): CA 55.955 55.955 57.888 -1.933 RESID 37 (C): CB 48.202 48.202 30.346 17.856 RESID 37 (C): H 8.505 8.505 8.453 0.052 RESID 38 (S): N 115.036 115.036 116.673 -1.637 RESID 38 (S): HA 4.980 4.980 5.100 -0.120 RESID 38 (S): CA 58.792 58.792 56.565 2.227 RESID 38 (S): CB 65.971 65.971 64.877 1.094 RESID 38 (S): H 9.749 9.749 9.251 0.498 RESID 39 (S): N 117.276 117.276 117.795 -0.519 RESID 39 (S): HA 4.827 4.827 5.001 -0.174 RESID 39 (S): CA 60.040 60.040 59.027 1.013 RESID 39 (S): CB 63.784 63.784 63.879 -0.095 RESID 39 (S): H 9.161 9.161 8.741 0.420 RESID 40 (S): N 115.041 115.041 113.361 1.680 RESID 40 (S): HA 4.660 4.660 4.703 -0.043 RESID 40 (S): CA 55.868 55.868 56.475 -0.607 RESID 40 (S): CB 64.868 64.868 65.850 -0.982 RESID 40 (S): H 7.911 7.911 7.701 0.210 RESID 41 (C): N 124.146 124.146 119.912 4.234 RESID 41 (C): HA 4.309 4.309 4.369 -0.060 RESID 41 (C): CA 57.567 57.567 57.242 0.325 RESID 41 (C): CB 40.000 40.000 27.184 12.816 RESID 41 (C): H 8.067 8.067 8.066 0.001 RESID 42 (S): N 118.590 118.590 123.791 -5.201 RESID 42 (S): HA 4.611 4.611 4.335 0.276 RESID 42 (S): CA 59.020 59.020 58.201 0.819 RESID 42 (S): CB 64.112 64.112 63.051 1.061 RESID 42 (S): H 8.491 8.491 8.732 -0.241 RESID 43 (E): N 118.830 118.830 127.279 -8.449 RESID 43 (E): HA 4.649 4.649 4.126 0.523 RESID 43 (E): CA 56.856 56.856 57.183 -0.327 RESID 43 (E): CB 29.206 29.206 28.347 0.859 RESID 43 (E): H 8.861 8.861 8.426 0.435 RESID 44 (T): N 117.954 117.954 114.579 3.375 RESID 44 (T): HA 4.619 4.619 4.639 -0.020 RESID 44 (T): CB 72.341 72.341 71.155 1.186 RESID 44 (T): H 9.030 9.030 7.740 1.290 RESID 45 (E): N 127.100 127.100 119.062 8.038 RESID 45 (E): HA 4.094 4.094 4.176 -0.082 RESID 45 (E): CA 58.934 58.934 57.877 1.057 RESID 45 (E): CB 27.009 27.009 29.893 -2.885 RESID 45 (E): H 8.837 8.837 8.733 0.104 RESID 46 (N): HA 4.902 4.902 4.488 0.414 RESID 46 (N): CA 53.244 53.244 55.393 -2.149 RESID 46 (N): CB 40.053 40.053 38.744 1.309 RESID 46 (N): H 8.018 8.018 8.474 -0.456 RESID 47 (N): N 120.765 120.765 119.327 1.438 RESID 47 (N): HA 5.362 5.362 4.977 0.385 RESID 47 (N): CA 53.979 53.979 52.709 1.270 RESID 47 (N): CB 41.749 41.749 39.026 2.723 RESID 47 (N): H 7.835 7.835 7.831 0.004 RESID 48 (K): N 123.576 123.576 127.144 -3.568 RESID 48 (K): HA 4.842 4.842 4.510 0.332 RESID 48 (K): CB 34.398 34.398 32.461 1.937 RESID 48 (K): H 8.548 8.548 8.687 -0.139 RESID 49 (C): N 116.141 116.141 120.777 -4.636 RESID 49 (C): HA 5.553 5.553 5.837 -0.284 RESID 49 (C): CA 53.386 53.386 55.970 -2.584 RESID 49 (C): CB 44.935 44.935 27.416 17.519 RESID 49 (C): H 8.873 8.873 8.638 0.235 RESID 50 (C): N 118.484 118.484 122.094 -3.610 RESID 50 (C): HA 5.265 5.265 4.941 0.324 RESID 50 (C): CA 55.983 55.983 57.045 -1.062 RESID 50 (C): CB 46.111 46.111 30.891 15.220 RESID 50 (C): H 9.389 9.389 9.541 -0.152 RESID 51 (S): N 115.213 115.213 116.879 -1.666 RESID 51 (S): HA 5.016 5.016 4.745 0.271 RESID 51 (S): CA 58.118 58.118 57.754 0.364 RESID 51 (S): CB 64.457 64.457 62.367 2.090 RESID 51 (S): H 9.290 9.290 8.705 0.585 RESID 52 (T): N 112.156 112.156 117.495 -5.339 RESID 52 (T): HA 4.692 4.692 4.444 0.248 RESID 52 (T): CA 59.835 59.835 60.864 -1.029 RESID 52 (T): CB 71.872 71.872 71.818 0.054 RESID 52 (T): H 7.624 7.624 7.690 -0.066 RESID 53 (D): N 119.869 119.869 122.997 -3.128 RESID 53 (D): HA 4.970 4.970 4.438 0.532 RESID 53 (D): CA 55.485 55.485 56.353 -0.868 RESID 53 (D): CB 40.722 40.722 40.773 -0.051 RESID 53 (D): H 8.410 8.410 8.565 -0.155 RESID 54 (R): N 111.677 111.677 117.824 -6.147 RESID 54 (R): HA 3.185 3.185 3.610 -0.425 RESID 54 (R): CA 57.962 57.962 57.569 0.394 RESID 54 (R): CB 28.429 28.429 27.232 1.198 RESID 54 (R): H 9.306 9.306 8.882 0.424 RESID 55 (C): HA 4.561 4.561 4.432 0.129 RESID 55 (C): CA 57.814 57.814 59.797 -1.983 RESID 55 (C): CB 46.236 46.236 27.065 19.171 RESID 55 (C): H 7.995 7.995 7.947 0.048 RESID 56 (N): N 121.881 121.881 120.299 1.582 RESID 56 (N): HA 4.810 4.810 4.709 0.101 RESID 56 (N): CA 52.366 52.366 52.651 -0.285 RESID 56 (N): CB 37.837 37.837 36.546 1.291 RESID 56 (N): H 8.755 8.755 8.684 0.071 N HA C CA CB H RESID 3 (C): -2.957 0.409 ----- -7.018 9.664 -0.403 RESID 4 (F): -1.271 -0.316 ----- ----- 2.443 0.314 RESID 5 (Q): -2.969 0.213 ----- -1.628 2.734 1.451 RESID 6 (H): 3.415 -0.227 ----- 0.046 -2.857 1.048 RESID 7 (G): -3.094 ----- ----- 0.829 ----- -0.116 RESID 8 (K): -1.152 0.015 ----- ----- 0.939 -0.306 RESID 9 (V): 0.000 0.191 ----- 0.508 -4.576 0.149 RESID 10 (V): 0.282 -0.074 ----- 1.433 -0.829 0.264 RESID 11 (T): -1.134 0.004 ----- -0.966 0.405 0.213 RESID 12 (C): -0.033 0.167 ----- -5.331 10.671 0.176 RESID 13 (H): -0.327 0.186 ----- ----- -1.746 0.505 RESID 14 (R): -2.212 0.113 ----- 0.597 0.379 0.391 RESID 15 (D): 3.265 -0.164 ----- -0.623 -2.648 1.466 RESID 16 (M): 0.055 -0.230 ----- 1.194 1.367 0.121 RESID 17 (K): -2.076 0.042 ----- -0.802 0.719 -0.466 RESID 18 (F): -1.161 0.076 ----- 0.633 0.056 0.347 RESID 19 (C): -4.377 0.879 ----- -5.704 10.062 -0.167 RESID 20 (Y): 11.487 0.326 ----- 0.629 1.957 -0.342 RESID 21 (H): -1.404 0.414 ----- 0.807 0.442 -0.381 RESID 22 (N): 1.111 0.448 ----- 0.029 -1.079 0.898 RESID 23 (T): -1.608 -0.599 ----- -2.309 -1.870 0.860 RESID 24 (G): 2.041 ----- ----- 0.724 ----- 0.347 RESID 25 (M): -0.514 0.115 ----- 0.234 -0.626 0.083 RESID 26 (P): ----- -0.069 ----- 0.725 0.527 ----- RESID 27 (F): -5.562 -0.113 ----- 1.266 -3.502 0.129 RESID 28 (R): -2.585 -0.065 ----- -1.137 -0.025 -0.647 RESID 29 (N): 0.039 0.187 ----- -0.760 0.539 -0.478 RESID 30 (L): -0.959 -0.031 ----- 0.572 1.184 0.108 RESID 31 (K): -4.715 -0.164 ----- 1.779 0.184 0.354 RESID 32 (L): -3.695 -0.004 ----- -0.021 0.807 -0.351 RESID 33 (I): -4.292 -0.018 ----- 0.726 1.333 0.332 RESID 34 (L): 0.821 0.074 ----- ----- 0.748 0.077 RESID 35 (Q): 0.798 -0.384 ----- 6.168 4.097 -0.038 RESID 36 (G): -3.555 ----- ----- 2.548 ----- -1.746 RESID 37 (C): 6.816 0.649 ----- -1.933 17.856 0.052 RESID 38 (S): -1.637 -0.120 ----- 2.227 1.094 0.498 RESID 39 (S): -0.519 -0.174 ----- 1.013 -0.095 0.420 RESID 40 (S): 1.680 -0.043 ----- -0.607 -0.982 0.210 RESID 41 (C): 4.234 -0.060 ----- 0.325 12.816 0.001 RESID 42 (S): -5.201 0.276 ----- 0.819 1.061 -0.241 RESID 43 (E): -8.449 0.523 ----- -0.327 0.859 0.435 RESID 44 (T): 3.375 -0.020 ----- ----- 1.186 1.290 RESID 45 (E): 8.038 -0.082 ----- 1.057 -2.885 0.104 RESID 46 (N): ----- 0.414 ----- -2.149 1.309 -0.456 RESID 47 (N): 1.438 0.385 ----- 1.270 2.723 0.004 RESID 48 (K): -3.568 0.332 ----- ----- 1.937 -0.139 RESID 49 (C): -4.636 -0.284 ----- -2.584 17.519 0.235 RESID 50 (C): -3.610 0.324 ----- -1.062 15.220 -0.152 RESID 51 (S): -1.666 0.271 ----- 0.364 2.090 0.585 RESID 52 (T): -5.339 0.248 ----- -1.029 0.054 -0.066 RESID 53 (D): -3.128 0.532 ----- -0.868 -0.051 -0.155 RESID 54 (R): -6.147 -0.425 ----- 0.394 1.198 0.424 RESID 55 (C): ----- 0.129 ----- -1.983 19.171 0.048 RESID 56 (N): 1.582 0.101 ----- -0.285 1.291 0.071 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 52 Average Difference: 0.758 +/- 3.731 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 58 Average Difference: -0.075 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.080 ppm Count: 49 Average Difference: 0.217 +/- 2.090 ppm DATA CS_STAT_INFO CB RMS: 5.951 ppm Count: 52 Average Difference: -2.341 +/- 5.525 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 54 Average Difference: -0.140 +/- 0.531 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 123.173 3.179 RESID 2 (K): HA 5.390 5.390 5.440 -0.050 RESID 2 (K): CA 54.402 54.402 54.417 -0.015 RESID 2 (K): CB 29.734 29.734 33.380 -3.646 RESID 2 (K): H 8.381 8.381 8.262 0.119 RESID 3 (C): N 117.974 117.974 120.619 -2.645 RESID 3 (C): HA 4.959 4.959 4.586 0.373 RESID 3 (C): CA 51.272 51.272 58.407 -7.135 RESID 3 (C): CB 42.039 42.039 32.313 9.726 RESID 3 (C): H 8.394 8.394 8.576 -0.182 RESID 4 (F): N 120.016 120.016 121.313 -1.297 RESID 4 (F): HA 4.606 4.606 5.051 -0.445 RESID 4 (F): CB 39.719 39.719 37.415 2.304 RESID 4 (F): H 9.550 9.550 9.277 0.273 RESID 5 (Q): N 120.517 120.517 121.269 -0.752 RESID 5 (Q): HA 4.422 4.422 4.400 0.022 RESID 5 (Q): CA 56.003 56.003 58.092 -2.089 RESID 5 (Q): CB 32.594 32.594 29.530 3.064 RESID 5 (Q): H 9.406 9.406 7.789 1.617 RESID 6 (H): N 118.478 118.478 115.165 3.313 RESID 6 (H): HA 4.478 4.478 4.737 -0.259 RESID 6 (H): CA 56.627 56.627 56.170 0.457 RESID 6 (H): CB 27.976 27.976 30.433 -2.457 RESID 6 (H): H 8.827 8.827 7.693 1.134 RESID 7 (G): N 103.072 103.072 104.626 -1.554 RESID 7 (G): CA 45.924 45.924 45.444 0.480 RESID 7 (G): H 8.440 8.440 8.470 -0.030 RESID 8 (K): N 119.909 119.909 120.559 -0.650 RESID 8 (K): HA 4.828 4.828 4.798 0.030 RESID 8 (K): CB 35.493 35.493 35.318 0.175 RESID 8 (K): H 7.703 7.703 7.936 -0.233 RESID 9 (V): N 122.232 122.232 122.718 -0.486 RESID 9 (V): HA 3.812 3.812 3.637 0.175 RESID 9 (V): CA 63.286 63.286 62.619 0.667 RESID 9 (V): CB 26.812 26.812 30.656 -3.844 RESID 9 (V): H 8.552 8.552 8.354 0.198 RESID 10 (V): N 123.963 123.963 124.427 -0.464 RESID 10 (V): HA 4.606 4.606 4.606 0.000 RESID 10 (V): CA 60.392 60.392 59.193 1.199 RESID 10 (V): CB 34.782 34.782 35.116 -0.334 RESID 10 (V): H 8.920 8.920 8.470 0.450 RESID 11 (T): N 118.572 118.572 119.795 -1.223 RESID 11 (T): HA 4.443 4.443 4.456 -0.013 RESID 11 (T): CA 62.719 62.719 63.684 -0.965 RESID 11 (T): CB 68.689 68.689 68.074 0.615 RESID 11 (T): H 8.517 8.517 8.221 0.296 RESID 12 (C): N 126.835 126.835 126.530 0.305 RESID 12 (C): HA 4.671 4.671 4.448 0.223 RESID 12 (C): CA 53.036 53.036 58.677 -5.641 RESID 12 (C): CB 38.892 38.892 27.094 11.798 RESID 12 (C): H 8.970 8.970 8.696 0.274 RESID 13 (H): N 121.091 121.091 123.563 -2.472 RESID 13 (H): HA 4.649 4.649 4.501 0.148 RESID 13 (H): CB 29.498 29.498 31.315 -1.817 RESID 13 (H): H 9.015 9.015 8.653 0.362 RESID 14 (R): N 120.872 120.872 120.223 0.649 RESID 14 (R): HA 4.043 4.043 4.015 0.028 RESID 14 (R): CA 58.962 58.962 57.919 1.043 RESID 14 (R): CB 30.014 30.014 29.832 0.182 RESID 14 (R): H 8.689 8.689 7.857 0.832 RESID 15 (D): N 121.233 121.233 119.272 1.961 RESID 15 (D): HA 4.503 4.503 4.576 -0.073 RESID 15 (D): CA 54.306 54.306 56.683 -2.377 RESID 15 (D): CB 39.107 39.107 41.240 -2.133 RESID 15 (D): H 8.907 8.907 8.077 0.830 RESID 16 (M): N 119.073 119.073 118.382 0.691 RESID 16 (M): HA 4.415 4.415 4.617 -0.202 RESID 16 (M): CA 55.995 55.995 54.482 1.513 RESID 16 (M): CB 32.662 32.662 31.537 1.125 RESID 16 (M): H 7.811 7.811 7.610 0.201 RESID 17 (K): N 120.187 120.187 122.601 -2.414 RESID 17 (K): HA 4.267 4.267 4.025 0.242 RESID 17 (K): CA 55.889 55.889 57.210 -1.321 RESID 17 (K): CB 34.106 34.106 32.904 1.202 RESID 17 (K): H 7.763 7.763 8.193 -0.430 RESID 18 (F): N 115.631 115.631 117.609 -1.978 RESID 18 (F): HA 5.113 5.113 5.200 -0.087 RESID 18 (F): CA 56.971 56.971 56.306 0.665 RESID 18 (F): CB 43.018 43.018 41.933 1.085 RESID 18 (F): H 8.252 8.252 8.073 0.179 RESID 19 (C): N 115.508 115.508 121.612 -6.104 RESID 19 (C): HA 6.002 6.002 5.342 0.660 RESID 19 (C): CA 52.258 52.258 58.092 -5.834 RESID 19 (C): CB 38.627 38.627 27.860 10.767 RESID 19 (C): H 9.343 9.343 9.441 -0.098 RESID 20 (Y): N 128.934 128.934 117.924 11.010 RESID 20 (Y): HA 6.207 6.207 5.713 0.494 RESID 20 (Y): CA 55.701 55.701 54.997 0.704 RESID 20 (Y): CB 43.184 43.184 41.459 1.725 RESID 20 (Y): H 8.871 8.871 9.097 -0.226 RESID 21 (H): N 122.079 122.079 122.166 -0.087 RESID 21 (H): HA 5.283 5.283 4.824 0.459 RESID 21 (H): CA 54.713 54.713 55.127 -0.414 RESID 21 (H): CB 31.719 31.719 31.926 -0.207 RESID 21 (H): H 8.797 8.797 9.211 -0.414 RESID 22 (N): N 128.444 128.444 128.233 0.211 RESID 22 (N): HA 5.846 5.846 5.185 0.661 RESID 22 (N): CA 52.512 52.512 51.898 0.614 RESID 22 (N): CB 40.821 40.821 40.190 0.631 RESID 22 (N): H 9.823 9.823 8.956 0.867 RESID 23 (T): N 116.691 116.691 119.552 -2.861 RESID 23 (T): HA 4.604 4.604 4.272 0.332 RESID 23 (T): CA 57.003 57.003 61.561 -4.558 RESID 23 (T): CB 69.344 69.344 69.933 -0.589 RESID 23 (T): H 8.561 8.561 7.677 0.884 RESID 24 (G): N 110.763 110.763 114.777 -4.014 RESID 24 (G): CA 44.993 44.993 44.735 0.258 RESID 24 (G): H 8.608 8.608 8.257 0.351 RESID 25 (M): N 120.520 120.520 121.920 -1.400 RESID 25 (M): HA 4.818 4.818 4.395 0.423 RESID 25 (M): CA 53.892 53.892 52.772 1.120 RESID 25 (M): CB 32.399 32.399 31.646 0.753 RESID 25 (M): H 8.418 8.418 8.329 0.089 RESID 26 (P): HA 4.377 4.377 4.269 0.108 RESID 26 (P): CA 63.841 63.841 63.656 0.185 RESID 26 (P): CB 31.750 31.750 30.736 1.014 RESID 27 (F): N 118.056 118.056 123.256 -5.200 RESID 27 (F): HA 4.625 4.625 4.714 -0.089 RESID 27 (F): CA 57.332 57.332 56.155 1.177 RESID 27 (F): CB 39.701 39.701 42.821 -3.120 RESID 27 (F): H 7.988 7.988 7.872 0.116 RESID 28 (R): N 121.294 121.294 124.004 -2.710 RESID 28 (R): HA 4.059 4.059 4.248 -0.189 RESID 28 (R): CA 57.142 57.142 57.699 -0.557 RESID 28 (R): CB 29.711 29.711 29.912 -0.201 RESID 28 (R): H 8.333 8.333 8.988 -0.655 RESID 29 (N): N 116.243 116.243 116.275 -0.032 RESID 29 (N): HA 4.596 4.596 4.371 0.225 RESID 29 (N): CA 53.795 53.795 54.744 -0.949 RESID 29 (N): CB 38.239 38.239 37.854 0.385 RESID 29 (N): H 8.356 8.356 8.956 -0.600 RESID 30 (L): N 121.660 121.660 122.547 -0.887 RESID 30 (L): HA 4.445 4.445 4.568 -0.123 RESID 30 (L): CA 55.203 55.203 54.477 0.726 RESID 30 (L): CB 42.982 42.982 43.508 -0.526 RESID 30 (L): H 8.028 8.028 7.418 0.610 RESID 31 (K): N 120.928 120.928 126.042 -5.114 RESID 31 (K): HA 4.378 4.378 4.646 -0.268 RESID 31 (K): CA 56.271 56.271 54.190 2.081 RESID 31 (K): CB 32.230 32.230 31.877 0.353 RESID 31 (K): H 8.306 8.306 8.469 -0.163 RESID 32 (L): N 122.843 122.843 121.234 1.609 RESID 32 (L): HA 4.446 4.446 4.566 -0.120 RESID 32 (L): CA 54.484 54.484 54.762 -0.278 RESID 32 (L): CB 43.404 43.404 41.822 1.582 RESID 32 (L): H 8.027 8.027 8.212 -0.185 RESID 33 (I): N 123.311 123.311 126.322 -3.011 RESID 33 (I): HA 4.383 4.383 4.692 -0.309 RESID 33 (I): CA 60.595 60.595 59.607 0.988 RESID 33 (I): CB 38.303 38.303 40.493 -2.190 RESID 33 (I): H 8.327 8.327 8.007 0.320 RESID 34 (L): N 128.669 128.669 131.564 -2.895 RESID 34 (L): HA 4.794 4.794 4.801 -0.007 RESID 34 (L): CB 42.873 42.873 42.105 0.768 RESID 34 (L): H 8.880 8.880 9.161 -0.281 RESID 35 (Q): N 121.600 121.600 121.679 -0.079 RESID 35 (Q): HA 4.588 4.588 4.887 -0.299 RESID 35 (Q): CA 61.390 61.390 54.159 7.231 RESID 35 (Q): CB 33.866 33.866 30.928 2.938 RESID 35 (Q): H 8.210 8.210 8.467 -0.257 RESID 36 (G): N 106.726 106.726 108.869 -2.143 RESID 36 (G): CA 45.878 45.878 43.775 2.103 RESID 36 (G): H 6.121 6.121 6.975 -0.854 RESID 37 (C): N 124.584 124.584 119.212 5.372 RESID 37 (C): HA 5.874 5.874 5.409 0.465 RESID 37 (C): CA 55.955 55.955 58.120 -2.165 RESID 37 (C): CB 48.202 48.202 29.823 18.379 RESID 37 (C): H 8.505 8.505 8.161 0.344 RESID 38 (S): N 115.036 115.036 117.533 -2.497 RESID 38 (S): HA 4.980 4.980 5.016 -0.036 RESID 38 (S): CA 58.792 58.792 56.626 2.166 RESID 38 (S): CB 65.971 65.971 66.112 -0.141 RESID 38 (S): H 9.749 9.749 9.334 0.415 RESID 39 (S): N 117.276 117.276 116.853 0.423 RESID 39 (S): HA 4.827 4.827 4.928 -0.101 RESID 39 (S): CA 60.040 60.040 58.890 1.150 RESID 39 (S): CB 63.784 63.784 63.607 0.177 RESID 39 (S): H 9.161 9.161 8.797 0.364 RESID 40 (S): N 115.041 115.041 113.860 1.181 RESID 40 (S): HA 4.660 4.660 4.886 -0.226 RESID 40 (S): CA 55.868 55.868 57.037 -1.169 RESID 40 (S): CB 64.868 64.868 66.018 -1.150 RESID 40 (S): H 7.911 7.911 7.583 0.328 RESID 41 (C): N 124.146 124.146 120.822 3.324 RESID 41 (C): HA 4.309 4.309 4.388 -0.079 RESID 41 (C): CA 57.567 57.567 57.880 -0.313 RESID 41 (C): CB 40.000 40.000 28.337 11.663 RESID 41 (C): H 8.067 8.067 8.193 -0.126 RESID 42 (S): N 118.590 118.590 121.042 -2.452 RESID 42 (S): HA 4.611 4.611 4.386 0.225 RESID 42 (S): CA 59.020 59.020 58.126 0.894 RESID 42 (S): CB 64.112 64.112 63.195 0.917 RESID 42 (S): H 8.491 8.491 8.535 -0.044 RESID 43 (E): N 118.830 118.830 125.978 -7.148 RESID 43 (E): HA 4.649 4.649 4.307 0.342 RESID 43 (E): CA 56.856 56.856 56.323 0.533 RESID 43 (E): CB 29.206 29.206 29.826 -0.620 RESID 43 (E): H 8.861 8.861 8.429 0.432 RESID 44 (T): N 117.954 117.954 118.857 -0.903 RESID 44 (T): HA 4.619 4.619 4.327 0.292 RESID 44 (T): CB 72.341 72.341 69.199 3.142 RESID 44 (T): H 9.030 9.030 8.088 0.942 RESID 45 (E): N 127.100 127.100 120.214 6.886 RESID 45 (E): HA 4.094 4.094 4.279 -0.185 RESID 45 (E): CA 58.934 58.934 58.872 0.062 RESID 45 (E): CB 27.009 27.009 29.496 -2.487 RESID 45 (E): H 8.837 8.837 8.665 0.172 RESID 46 (N): HA 4.902 4.902 4.530 0.372 RESID 46 (N): CA 53.244 53.244 54.235 -0.991 RESID 46 (N): CB 40.053 40.053 39.052 1.001 RESID 46 (N): H 8.018 8.018 8.295 -0.277 RESID 47 (N): N 120.765 120.765 117.897 2.868 RESID 47 (N): HA 5.362 5.362 4.879 0.483 RESID 47 (N): CA 53.979 53.979 53.163 0.816 RESID 47 (N): CB 41.749 41.749 38.703 3.046 RESID 47 (N): H 7.835 7.835 8.127 -0.292 RESID 48 (K): N 123.576 123.576 127.062 -3.486 RESID 48 (K): HA 4.842 4.842 4.663 0.179 RESID 48 (K): CB 34.398 34.398 34.087 0.311 RESID 48 (K): H 8.548 8.548 8.729 -0.181 RESID 49 (C): N 116.141 116.141 116.510 -0.369 RESID 49 (C): HA 5.553 5.553 5.917 -0.364 RESID 49 (C): CA 53.386 53.386 55.848 -2.462 RESID 49 (C): CB 44.935 44.935 29.398 15.537 RESID 49 (C): H 8.873 8.873 8.480 0.393 RESID 50 (C): N 118.484 118.484 120.112 -1.628 RESID 50 (C): HA 5.265 5.265 5.120 0.145 RESID 50 (C): CA 55.983 55.983 57.068 -1.085 RESID 50 (C): CB 46.111 46.111 30.925 15.186 RESID 50 (C): H 9.389 9.389 9.451 -0.062 RESID 51 (S): N 115.213 115.213 116.592 -1.379 RESID 51 (S): HA 5.016 5.016 4.769 0.247 RESID 51 (S): CA 58.118 58.118 58.306 -0.188 RESID 51 (S): CB 64.457 64.457 63.115 1.341 RESID 51 (S): H 9.290 9.290 8.657 0.633 RESID 52 (T): N 112.156 112.156 115.967 -3.811 RESID 52 (T): HA 4.692 4.692 4.473 0.219 RESID 52 (T): CA 59.835 59.835 61.221 -1.386 RESID 52 (T): CB 71.872 71.872 71.817 0.055 RESID 52 (T): H 7.624 7.624 7.468 0.156 RESID 53 (D): N 119.869 119.869 122.939 -3.070 RESID 53 (D): HA 4.970 4.970 4.645 0.325 RESID 53 (D): CA 55.485 55.485 55.479 0.006 RESID 53 (D): CB 40.722 40.722 40.679 0.043 RESID 53 (D): H 8.410 8.410 8.720 -0.310 RESID 54 (R): N 111.677 111.677 120.403 -8.726 RESID 54 (R): HA 3.185 3.185 3.673 -0.488 RESID 54 (R): CA 57.962 57.962 57.833 0.129 RESID 54 (R): CB 28.429 28.429 27.208 1.221 RESID 54 (R): H 9.306 9.306 8.877 0.429 RESID 55 (C): HA 4.561 4.561 4.378 0.183 RESID 55 (C): CA 57.814 57.814 59.639 -1.825 RESID 55 (C): CB 46.236 46.236 26.830 19.406 RESID 55 (C): H 7.995 7.995 7.948 0.047 RESID 56 (N): N 121.881 121.881 117.797 4.084 RESID 56 (N): HA 4.810 4.810 4.613 0.197 RESID 56 (N): CA 52.366 52.366 52.953 -0.587 RESID 56 (N): CB 37.837 37.837 37.228 0.609 RESID 56 (N): H 8.755 8.755 8.623 0.132 N HA C CA CB H RESID 3 (C): -2.645 0.373 ----- -7.135 9.726 -0.182 RESID 4 (F): -1.297 -0.445 ----- ----- 2.304 0.273 RESID 5 (Q): -0.752 0.022 ----- -2.089 3.064 1.617 RESID 6 (H): 3.313 -0.259 ----- 0.457 -2.457 1.134 RESID 7 (G): -1.554 ----- ----- 0.480 ----- -0.030 RESID 8 (K): -0.650 0.030 ----- ----- 0.175 -0.233 RESID 9 (V): -0.486 0.175 ----- 0.667 -3.844 0.198 RESID 10 (V): -0.464 0.000 ----- 1.199 -0.334 0.450 RESID 11 (T): -1.223 -0.013 ----- -0.965 0.615 0.296 RESID 12 (C): 0.305 0.223 ----- -5.641 11.798 0.274 RESID 13 (H): -2.472 0.148 ----- ----- -1.817 0.362 RESID 14 (R): 0.649 0.028 ----- 1.043 0.182 0.832 RESID 15 (D): 1.961 -0.073 ----- -2.377 -2.133 0.830 RESID 16 (M): 0.691 -0.202 ----- 1.513 1.125 0.201 RESID 17 (K): -2.414 0.242 ----- -1.321 1.202 -0.430 RESID 18 (F): -1.978 -0.087 ----- 0.665 1.085 0.179 RESID 19 (C): -6.104 0.660 ----- -5.834 10.767 -0.098 RESID 20 (Y): 11.010 0.494 ----- 0.704 1.725 -0.226 RESID 21 (H): -0.087 0.459 ----- -0.414 -0.207 -0.414 RESID 22 (N): 0.211 0.661 ----- 0.614 0.631 0.867 RESID 23 (T): -2.861 0.332 ----- -4.558 -0.589 0.884 RESID 24 (G): -4.014 ----- ----- 0.258 ----- 0.351 RESID 25 (M): -1.400 0.423 ----- 1.120 0.753 0.089 RESID 26 (P): ----- 0.108 ----- 0.185 1.014 ----- RESID 27 (F): -5.200 -0.089 ----- 1.177 -3.120 0.116 RESID 28 (R): -2.710 -0.189 ----- -0.557 -0.201 -0.655 RESID 29 (N): -0.032 0.225 ----- -0.949 0.385 -0.600 RESID 30 (L): -0.887 -0.123 ----- 0.726 -0.526 0.610 RESID 31 (K): -5.114 -0.268 ----- 2.081 0.353 -0.163 RESID 32 (L): 1.609 -0.120 ----- -0.278 1.582 -0.185 RESID 33 (I): -3.011 -0.309 ----- 0.988 -2.190 0.320 RESID 34 (L): -2.895 -0.007 ----- ----- 0.768 -0.281 RESID 35 (Q): -0.079 -0.299 ----- 7.231 2.938 -0.257 RESID 36 (G): -2.143 ----- ----- 2.103 ----- -0.854 RESID 37 (C): 5.372 0.465 ----- -2.165 18.379 0.344 RESID 38 (S): -2.497 -0.036 ----- 2.166 -0.141 0.415 RESID 39 (S): 0.423 -0.101 ----- 1.150 0.177 0.364 RESID 40 (S): 1.181 -0.226 ----- -1.169 -1.150 0.328 RESID 41 (C): 3.324 -0.079 ----- -0.313 11.663 -0.126 RESID 42 (S): -2.452 0.225 ----- 0.894 0.917 -0.044 RESID 43 (E): -7.148 0.342 ----- 0.533 -0.620 0.432 RESID 44 (T): -0.903 0.292 ----- ----- 3.142 0.942 RESID 45 (E): 6.886 -0.185 ----- 0.062 -2.487 0.172 RESID 46 (N): ----- 0.372 ----- -0.991 1.001 -0.277 RESID 47 (N): 2.868 0.483 ----- 0.816 3.046 -0.292 RESID 48 (K): -3.486 0.179 ----- ----- 0.311 -0.181 RESID 49 (C): -0.369 -0.364 ----- -2.462 15.537 0.393 RESID 50 (C): -1.628 0.145 ----- -1.085 15.186 -0.062 RESID 51 (S): -1.379 0.247 ----- -0.188 1.341 0.633 RESID 52 (T): -3.811 0.219 ----- -1.386 0.055 0.156 RESID 53 (D): -3.070 0.325 ----- 0.006 0.043 -0.310 RESID 54 (R): -8.726 -0.488 ----- 0.129 1.221 0.429 RESID 55 (C): ----- 0.183 ----- -1.825 19.406 0.047 RESID 56 (N): 4.084 0.197 ----- -0.587 0.609 0.132 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 52 Average Difference: 0.786 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 58 Average Difference: -0.082 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.267 ppm Count: 49 Average Difference: 0.313 +/- 2.268 ppm DATA CS_STAT_INFO CB RMS: 5.880 ppm Count: 52 Average Difference: -2.284 +/- 5.472 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 54 Average Difference: -0.165 +/- 0.468 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 126.352 126.352 121.024 5.328 RESID 2 (K): HA 5.390 5.390 5.242 0.148 RESID 2 (K): CA 54.402 54.402 54.743 -0.341 RESID 2 (K): CB 29.734 29.734 33.141 -3.407 RESID 2 (K): H 8.381 8.381 8.294 0.087 RESID 3 (C): N 117.974 117.974 120.622 -2.648 RESID 3 (C): HA 4.959 4.959 4.530 0.429 RESID 3 (C): CA 51.272 51.272 58.325 -7.053 RESID 3 (C): CB 42.039 42.039 32.236 9.803 RESID 3 (C): H 8.394 8.394 8.735 -0.341 RESID 4 (F): N 120.016 120.016 121.283 -1.267 RESID 4 (F): HA 4.606 4.606 4.862 -0.257 RESID 4 (F): CB 39.719 39.719 37.206 2.513 RESID 4 (F): H 9.550 9.550 9.214 0.336 RESID 5 (Q): N 120.517 120.517 124.138 -3.621 RESID 5 (Q): HA 4.422 4.422 4.393 0.029 RESID 5 (Q): CA 56.003 56.003 57.903 -1.900 RESID 5 (Q): CB 32.594 32.594 29.777 2.817 RESID 5 (Q): H 9.406 9.406 8.059 1.347 RESID 6 (H): N 118.478 118.478 116.098 2.380 RESID 6 (H): HA 4.478 4.478 4.594 -0.116 RESID 6 (H): CA 56.627 56.627 56.395 0.232 RESID 6 (H): CB 27.976 27.976 30.623 -2.647 RESID 6 (H): H 8.827 8.827 7.772 1.055 RESID 7 (G): N 103.072 103.072 107.584 -4.512 RESID 7 (G): CA 45.924 45.924 45.040 0.884 RESID 7 (G): H 8.440 8.440 8.505 -0.065 RESID 8 (K): N 119.909 119.909 120.301 -0.392 RESID 8 (K): HA 4.828 4.828 4.886 -0.058 RESID 8 (K): CB 35.493 35.493 34.907 0.586 RESID 8 (K): H 7.703 7.703 7.976 -0.273 RESID 9 (V): N 122.232 122.232 122.512 -0.280 RESID 9 (V): HA 3.812 3.812 3.665 0.147 RESID 9 (V): CA 63.286 63.286 62.637 0.649 RESID 9 (V): CB 26.812 26.812 31.174 -4.362 RESID 9 (V): H 8.552 8.552 8.431 0.121 RESID 10 (V): N 123.963 123.963 123.766 0.197 RESID 10 (V): HA 4.606 4.606 4.685 -0.079 RESID 10 (V): CA 60.392 60.392 59.154 1.238 RESID 10 (V): CB 34.782 34.782 35.422 -0.640 RESID 10 (V): H 8.920 8.920 8.744 0.176 RESID 11 (T): N 118.572 118.572 119.576 -1.004 RESID 11 (T): HA 4.443 4.443 4.289 0.154 RESID 11 (T): CA 62.719 62.719 63.081 -0.361 RESID 11 (T): CB 68.689 68.689 68.273 0.416 RESID 11 (T): H 8.517 8.517 8.261 0.256 RESID 12 (C): N 126.835 126.835 126.361 0.474 RESID 12 (C): HA 4.671 4.671 4.518 0.153 RESID 12 (C): CA 53.036 53.036 58.720 -5.684 RESID 12 (C): CB 38.892 38.892 27.845 11.047 RESID 12 (C): H 8.970 8.970 8.501 0.469 RESID 13 (H): N 121.091 121.091 121.976 -0.885 RESID 13 (H): HA 4.649 4.649 4.583 0.066 RESID 13 (H): CB 29.498 29.498 31.692 -2.194 RESID 13 (H): H 9.015 9.015 8.488 0.527 RESID 14 (R): N 120.872 120.872 122.233 -1.361 RESID 14 (R): HA 4.043 4.043 3.877 0.166 RESID 14 (R): CA 58.962 58.962 58.989 -0.026 RESID 14 (R): CB 30.014 30.014 29.785 0.230 RESID 14 (R): H 8.689 8.689 8.193 0.496 RESID 15 (D): N 121.233 121.233 120.125 1.108 RESID 15 (D): HA 4.503 4.503 4.564 -0.061 RESID 15 (D): CA 54.306 54.306 56.904 -2.598 RESID 15 (D): CB 39.107 39.107 40.891 -1.784 RESID 15 (D): H 8.907 8.907 7.960 0.947 RESID 16 (M): N 119.073 119.073 118.153 0.920 RESID 16 (M): HA 4.415 4.415 4.698 -0.283 RESID 16 (M): CA 55.995 55.995 54.902 1.093 RESID 16 (M): CB 32.662 32.662 31.797 0.865 RESID 16 (M): H 7.811 7.811 7.743 0.068 RESID 17 (K): N 120.187 120.187 121.521 -1.334 RESID 17 (K): HA 4.267 4.267 4.296 -0.029 RESID 17 (K): CA 55.889 55.889 56.106 -0.217 RESID 17 (K): CB 34.106 34.106 33.594 0.512 RESID 17 (K): H 7.763 7.763 8.256 -0.493 RESID 18 (F): N 115.631 115.631 118.569 -2.938 RESID 18 (F): HA 5.113 5.113 5.109 0.004 RESID 18 (F): CA 56.971 56.971 56.525 0.446 RESID 18 (F): CB 43.018 43.018 41.908 1.110 RESID 18 (F): H 8.252 8.252 8.013 0.239 RESID 19 (C): N 115.508 115.508 122.540 -7.032 RESID 19 (C): HA 6.002 6.002 5.025 0.977 RESID 19 (C): CA 52.258 52.258 58.299 -6.041 RESID 19 (C): CB 38.627 38.627 27.630 10.997 RESID 19 (C): H 9.343 9.343 9.441 -0.098 RESID 20 (Y): N 128.934 128.934 118.520 10.414 RESID 20 (Y): HA 6.207 6.207 5.846 0.361 RESID 20 (Y): CA 55.701 55.701 54.936 0.765 RESID 20 (Y): CB 43.184 43.184 41.231 1.953 RESID 20 (Y): H 8.871 8.871 9.044 -0.173 RESID 21 (H): N 122.079 122.079 124.054 -1.975 RESID 21 (H): HA 5.283 5.283 5.053 0.230 RESID 21 (H): CA 54.713 54.713 54.273 0.440 RESID 21 (H): CB 31.719 31.719 31.859 -0.140 RESID 21 (H): H 8.797 8.797 9.397 -0.600 RESID 22 (N): N 128.444 128.444 128.004 0.440 RESID 22 (N): HA 5.846 5.846 5.013 0.833 RESID 22 (N): CA 52.512 52.512 53.129 -0.617 RESID 22 (N): CB 40.821 40.821 40.529 0.292 RESID 22 (N): H 9.823 9.823 9.146 0.677 RESID 23 (T): N 116.691 116.691 118.844 -2.153 RESID 23 (T): HA 4.604 4.604 4.013 0.591 RESID 23 (T): CA 57.003 57.003 62.928 -5.925 RESID 23 (T): CB 69.344 69.344 68.994 0.350 RESID 23 (T): H 8.561 8.561 8.722 -0.161 RESID 24 (G): N 110.763 110.763 110.481 0.282 RESID 24 (G): CA 44.993 44.993 44.804 0.189 RESID 24 (G): H 8.608 8.608 8.034 0.574 RESID 25 (M): N 120.520 120.520 119.728 0.792 RESID 25 (M): HA 4.818 4.818 4.631 0.187 RESID 25 (M): CA 53.892 53.892 52.401 1.491 RESID 25 (M): CB 32.399 32.399 35.138 -2.739 RESID 25 (M): H 8.418 8.418 8.343 0.075 RESID 26 (P): HA 4.377 4.377 4.435 -0.058 RESID 26 (P): CA 63.841 63.841 62.765 1.076 RESID 26 (P): CB 31.750 31.750 31.432 0.318 RESID 27 (F): N 118.056 118.056 124.587 -6.531 RESID 27 (F): HA 4.625 4.625 4.838 -0.213 RESID 27 (F): CA 57.332 57.332 56.034 1.298 RESID 27 (F): CB 39.701 39.701 43.419 -3.718 RESID 27 (F): H 7.988 7.988 7.888 0.100 RESID 28 (R): N 121.294 121.294 122.631 -1.337 RESID 28 (R): HA 4.059 4.059 4.113 -0.054 RESID 28 (R): CA 57.142 57.142 57.720 -0.578 RESID 28 (R): CB 29.711 29.711 29.625 0.086 RESID 28 (R): H 8.333 8.333 8.948 -0.615 RESID 29 (N): N 116.243 116.243 115.360 0.883 RESID 29 (N): HA 4.596 4.596 4.390 0.206 RESID 29 (N): CA 53.795 53.795 54.282 -0.487 RESID 29 (N): CB 38.239 38.239 37.880 0.359 RESID 29 (N): H 8.356 8.356 8.874 -0.518 RESID 30 (L): N 121.660 121.660 121.286 0.374 RESID 30 (L): HA 4.445 4.445 4.620 -0.175 RESID 30 (L): CA 55.203 55.203 53.986 1.217 RESID 30 (L): CB 42.982 42.982 42.397 0.585 RESID 30 (L): H 8.028 8.028 7.915 0.113 RESID 31 (K): N 120.928 120.928 127.302 -6.374 RESID 31 (K): HA 4.378 4.378 4.402 -0.024 RESID 31 (K): CA 56.271 56.271 55.025 1.246 RESID 31 (K): CB 32.230 32.230 31.284 0.946 RESID 31 (K): H 8.306 8.306 8.526 -0.220 RESID 32 (L): N 122.843 122.843 128.245 -5.402 RESID 32 (L): HA 4.446 4.446 4.550 -0.104 RESID 32 (L): CA 54.484 54.484 54.865 -0.381 RESID 32 (L): CB 43.404 43.404 42.727 0.677 RESID 32 (L): H 8.027 8.027 7.982 0.045 RESID 33 (I): N 123.311 123.311 127.132 -3.821 RESID 33 (I): HA 4.383 4.383 4.517 -0.134 RESID 33 (I): CA 60.595 60.595 59.417 1.178 RESID 33 (I): CB 38.303 38.303 39.517 -1.214 RESID 33 (I): H 8.327 8.327 8.040 0.287 RESID 34 (L): N 128.669 128.669 129.171 -0.502 RESID 34 (L): HA 4.794 4.794 4.863 -0.069 RESID 34 (L): CB 42.873 42.873 42.079 0.794 RESID 34 (L): H 8.880 8.880 8.582 0.298 RESID 35 (Q): N 121.600 121.600 122.474 -0.874 RESID 35 (Q): HA 4.588 4.588 5.127 -0.539 RESID 35 (Q): CA 61.390 61.390 55.134 6.256 RESID 35 (Q): CB 33.866 33.866 30.280 3.586 RESID 35 (Q): H 8.210 8.210 8.473 -0.263 RESID 36 (G): N 106.726 106.726 110.183 -3.457 RESID 36 (G): CA 45.878 45.878 43.571 2.307 RESID 36 (G): H 6.121 6.121 7.867 -1.746 RESID 37 (C): N 124.584 124.584 118.851 5.733 RESID 37 (C): HA 5.874 5.874 5.209 0.665 RESID 37 (C): CA 55.955 55.955 58.042 -2.087 RESID 37 (C): CB 48.202 48.202 30.495 17.707 RESID 37 (C): H 8.505 8.505 8.527 -0.022 RESID 38 (S): N 115.036 115.036 118.452 -3.416 RESID 38 (S): HA 4.980 4.980 5.103 -0.123 RESID 38 (S): CA 58.792 58.792 56.677 2.115 RESID 38 (S): CB 65.971 65.971 66.232 -0.261 RESID 38 (S): H 9.749 9.749 9.386 0.363 RESID 39 (S): N 117.276 117.276 118.933 -1.657 RESID 39 (S): HA 4.827 4.827 4.814 0.013 RESID 39 (S): CA 60.040 60.040 59.575 0.465 RESID 39 (S): CB 63.784 63.784 63.772 0.012 RESID 39 (S): H 9.161 9.161 8.847 0.314 RESID 40 (S): N 115.041 115.041 114.224 0.817 RESID 40 (S): HA 4.660 4.660 4.566 0.094 RESID 40 (S): CA 55.868 55.868 56.770 -0.902 RESID 40 (S): CB 64.868 64.868 65.111 -0.243 RESID 40 (S): H 7.911 7.911 7.597 0.314 RESID 41 (C): N 124.146 124.146 122.806 1.340 RESID 41 (C): HA 4.309 4.309 4.533 -0.224 RESID 41 (C): CA 57.567 57.567 58.232 -0.665 RESID 41 (C): CB 40.000 40.000 26.776 13.224 RESID 41 (C): H 8.067 8.067 8.036 0.031 RESID 42 (S): N 118.590 118.590 124.527 -5.937 RESID 42 (S): HA 4.611 4.611 4.379 0.232 RESID 42 (S): CA 59.020 59.020 57.421 1.599 RESID 42 (S): CB 64.112 64.112 62.444 1.668 RESID 42 (S): H 8.491 8.491 8.767 -0.276 RESID 43 (E): N 118.830 118.830 126.872 -8.042 RESID 43 (E): HA 4.649 4.649 4.118 0.531 RESID 43 (E): CA 56.856 56.856 57.571 -0.715 RESID 43 (E): CB 29.206 29.206 28.944 0.262 RESID 43 (E): H 8.861 8.861 8.124 0.737 RESID 44 (T): N 117.954 117.954 117.757 0.197 RESID 44 (T): HA 4.619 4.619 4.532 0.087 RESID 44 (T): CB 72.341 72.341 71.159 1.182 RESID 44 (T): H 9.030 9.030 7.864 1.166 RESID 45 (E): N 127.100 127.100 120.731 6.369 RESID 45 (E): HA 4.094 4.094 4.277 -0.183 RESID 45 (E): CA 58.934 58.934 58.187 0.747 RESID 45 (E): CB 27.009 27.009 29.622 -2.613 RESID 45 (E): H 8.837 8.837 8.672 0.165 RESID 46 (N): HA 4.902 4.902 4.643 0.259 RESID 46 (N): CA 53.244 53.244 53.109 0.135 RESID 46 (N): CB 40.053 40.053 39.010 1.043 RESID 46 (N): H 8.018 8.018 8.317 -0.299 RESID 47 (N): N 120.765 120.765 117.705 3.060 RESID 47 (N): HA 5.362 5.362 5.165 0.197 RESID 47 (N): CA 53.979 53.979 52.460 1.519 RESID 47 (N): CB 41.749 41.749 41.242 0.507 RESID 47 (N): H 7.835 7.835 7.373 0.462 RESID 48 (K): N 123.576 123.576 126.581 -3.005 RESID 48 (K): HA 4.842 4.842 4.667 0.175 RESID 48 (K): CB 34.398 34.398 33.972 0.426 RESID 48 (K): H 8.548 8.548 9.012 -0.464 RESID 49 (C): N 116.141 116.141 119.722 -3.581 RESID 49 (C): HA 5.553 5.553 5.828 -0.275 RESID 49 (C): CA 53.386 53.386 55.888 -2.502 RESID 49 (C): CB 44.935 44.935 28.099 16.836 RESID 49 (C): H 8.873 8.873 8.715 0.158 RESID 50 (C): N 118.484 118.484 122.693 -4.209 RESID 50 (C): HA 5.265 5.265 4.938 0.327 RESID 50 (C): CA 55.983 55.983 57.706 -1.724 RESID 50 (C): CB 46.111 46.111 30.473 15.639 RESID 50 (C): H 9.389 9.389 9.319 0.070 RESID 51 (S): N 115.213 115.213 116.357 -1.144 RESID 51 (S): HA 5.016 5.016 4.800 0.216 RESID 51 (S): CA 58.118 58.118 58.095 0.023 RESID 51 (S): CB 64.457 64.457 62.698 1.759 RESID 51 (S): H 9.290 9.290 8.569 0.721 RESID 52 (T): N 112.156 112.156 118.338 -6.182 RESID 52 (T): HA 4.692 4.692 4.481 0.211 RESID 52 (T): CA 59.835 59.835 61.120 -1.285 RESID 52 (T): CB 71.872 71.872 71.420 0.452 RESID 52 (T): H 7.624 7.624 7.313 0.311 RESID 53 (D): N 119.869 119.869 121.317 -1.448 RESID 53 (D): HA 4.970 4.970 4.459 0.511 RESID 53 (D): CA 55.485 55.485 54.990 0.495 RESID 53 (D): CB 40.722 40.722 40.957 -0.235 RESID 53 (D): H 8.410 8.410 8.621 -0.211 RESID 54 (R): N 111.677 111.677 116.173 -4.496 RESID 54 (R): HA 3.185 3.185 3.663 -0.478 RESID 54 (R): CA 57.962 57.962 57.765 0.197 RESID 54 (R): CB 28.429 28.429 27.291 1.138 RESID 54 (R): H 9.306 9.306 8.572 0.734 RESID 55 (C): HA 4.561 4.561 4.416 0.145 RESID 55 (C): CA 57.814 57.814 59.268 -1.454 RESID 55 (C): CB 46.236 46.236 26.629 19.607 RESID 55 (C): H 7.995 7.995 7.821 0.174 RESID 56 (N): N 121.881 121.881 116.729 5.152 RESID 56 (N): HA 4.810 4.810 4.662 0.148 RESID 56 (N): CA 52.366 52.366 52.310 0.056 RESID 56 (N): CB 37.837 37.837 37.143 0.694 RESID 56 (N): H 8.755 8.755 8.303 0.452 N HA C CA CB H RESID 3 (C): -2.648 0.429 ----- -7.053 9.803 -0.341 RESID 4 (F): -1.267 -0.257 ----- ----- 2.513 0.336 RESID 5 (Q): -3.621 0.029 ----- -1.900 2.817 1.347 RESID 6 (H): 2.380 -0.116 ----- 0.232 -2.647 1.055 RESID 7 (G): -4.512 ----- ----- 0.884 ----- -0.065 RESID 8 (K): -0.392 -0.058 ----- ----- 0.586 -0.273 RESID 9 (V): -0.280 0.147 ----- 0.649 -4.362 0.121 RESID 10 (V): 0.197 -0.079 ----- 1.238 -0.640 0.176 RESID 11 (T): -1.004 0.154 ----- -0.361 0.416 0.256 RESID 12 (C): 0.474 0.153 ----- -5.684 11.047 0.469 RESID 13 (H): -0.885 0.066 ----- ----- -2.194 0.527 RESID 14 (R): -1.361 0.166 ----- -0.026 0.230 0.496 RESID 15 (D): 1.108 -0.061 ----- -2.598 -1.784 0.947 RESID 16 (M): 0.920 -0.283 ----- 1.093 0.865 0.068 RESID 17 (K): -1.334 -0.029 ----- -0.217 0.512 -0.493 RESID 18 (F): -2.938 0.004 ----- 0.446 1.110 0.239 RESID 19 (C): -7.032 0.977 ----- -6.041 10.997 -0.098 RESID 20 (Y): 10.414 0.361 ----- 0.765 1.953 -0.173 RESID 21 (H): -1.975 0.230 ----- 0.440 -0.140 -0.600 RESID 22 (N): 0.440 0.833 ----- -0.617 0.292 0.677 RESID 23 (T): -2.153 0.591 ----- -5.925 0.350 -0.161 RESID 24 (G): 0.282 ----- ----- 0.189 ----- 0.574 RESID 25 (M): 0.792 0.187 ----- 1.491 -2.739 0.075 RESID 26 (P): ----- -0.058 ----- 1.076 0.318 ----- RESID 27 (F): -6.531 -0.213 ----- 1.298 -3.718 0.100 RESID 28 (R): -1.337 -0.054 ----- -0.578 0.086 -0.615 RESID 29 (N): 0.883 0.206 ----- -0.487 0.359 -0.518 RESID 30 (L): 0.374 -0.175 ----- 1.217 0.585 0.113 RESID 31 (K): -6.374 -0.024 ----- 1.246 0.946 -0.220 RESID 32 (L): -5.402 -0.104 ----- -0.381 0.677 0.045 RESID 33 (I): -3.821 -0.134 ----- 1.178 -1.214 0.287 RESID 34 (L): -0.502 -0.069 ----- ----- 0.794 0.298 RESID 35 (Q): -0.874 -0.539 ----- 6.256 3.586 -0.263 RESID 36 (G): -3.457 ----- ----- 2.307 ----- -1.746 RESID 37 (C): 5.733 0.665 ----- -2.087 17.707 -0.022 RESID 38 (S): -3.416 -0.123 ----- 2.115 -0.261 0.363 RESID 39 (S): -1.657 0.013 ----- 0.465 0.012 0.314 RESID 40 (S): 0.817 0.094 ----- -0.902 -0.243 0.314 RESID 41 (C): 1.340 -0.224 ----- -0.665 13.224 0.031 RESID 42 (S): -5.937 0.232 ----- 1.599 1.668 -0.276 RESID 43 (E): -8.042 0.531 ----- -0.715 0.262 0.737 RESID 44 (T): 0.197 0.087 ----- ----- 1.182 1.166 RESID 45 (E): 6.369 -0.183 ----- 0.747 -2.613 0.165 RESID 46 (N): ----- 0.259 ----- 0.135 1.043 -0.299 RESID 47 (N): 3.060 0.197 ----- 1.519 0.507 0.462 RESID 48 (K): -3.005 0.175 ----- ----- 0.426 -0.464 RESID 49 (C): -3.581 -0.275 ----- -2.502 16.836 0.158 RESID 50 (C): -4.209 0.327 ----- -1.724 15.639 0.070 RESID 51 (S): -1.144 0.216 ----- 0.023 1.759 0.721 RESID 52 (T): -6.182 0.211 ----- -1.285 0.452 0.311 RESID 53 (D): -1.448 0.511 ----- 0.495 -0.235 -0.211 RESID 54 (R): -4.496 -0.478 ----- 0.197 1.138 0.734 RESID 55 (C): ----- 0.145 ----- -1.454 19.607 0.174 RESID 56 (N): 5.152 0.148 ----- 0.056 0.694 0.452 DATA CS_STAT_INFO N RMS: 3.748 ppm Count: 52 Average Difference: 1.088 +/- 3.622 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 58 Average Difference: -0.094 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.276 ppm Count: 49 Average Difference: 0.290 +/- 2.281 ppm DATA CS_STAT_INFO CB RMS: 5.986 ppm Count: 52 Average Difference: -2.246 +/- 5.603 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 54 Average Difference: -0.141 +/- 0.510 ppm